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1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-5-{spiro[2.5]octane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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ChemBase ID:
450121
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Molecular Formular:
C26H33N5O2
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Molecular Mass:
447.57252
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Monoisotopic Mass:
447.26342532
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C(=O)C1C3(C1)CCCCC3)C2)CC1CC1)C(=O)NCc1ncccc1
Canonical SMILES:
O=C(C1CC21CCCCC2)N1CCc2c(C1)c(nn2CC1CC1)C(=O)NCc1ccccn1
InChI:
InChI=1S/C26H33N5O2/c32-24(28-15-19-6-2-5-12-27-19)23-20-17-30(13-9-22(20)31(29-23)16-18-7-8-18)25(33)21-14-26(21)10-3-1-4-11-26/h2,5-6,12,18,21H,1,3-4,7-11,13-17H2,(H,28,32)
InChIKey:
OBSCCMWRUWEDPA-UHFFFAOYSA-N
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Cite this record
CBID:450121 http://www.chembase.cn/molecule-450121.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-5-{spiro[2.5]octane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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IUPAC Traditional name
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1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-5-{spiro[2.5]octane-1-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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Synonyms
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1-(cyclopropylmethyl)-N-(2-pyridinylmethyl)-5-(spiro[2.5]oct-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.839205
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.3484738
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LogD (pH = 7.4)
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2.3662128
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Log P
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2.366444
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Molar Refractivity
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136.9751 cm3
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Polarizability
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48.19537 Å3
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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1.6
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LOG S
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-5.71
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent