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N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(pyridin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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ChemBase ID:
322319
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Molecular Formular:
C26H29N5O3
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Molecular Mass:
459.54016
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Monoisotopic Mass:
459.22703981
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C2)C(=O)Cc1cnccc1)CCc1ccc(cc1)OC)C(=O)NC1CC1
Canonical SMILES:
COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)Cc1cccnc1)C(=O)NC1CC1
InChI:
InChI=1S/C26H29N5O3/c1-34-21-8-4-18(5-9-21)10-14-31-23-11-13-30(24(32)15-19-3-2-12-27-16-19)17-22(23)25(29-31)26(33)28-20-6-7-20/h2-5,8-9,12,16,20H,6-7,10-11,13-15,17H2,1H3,(H,28,33)
InChIKey:
BOAAYNZDIRKLIV-UHFFFAOYSA-N
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Cite this record
CBID:322319 http://www.chembase.cn/molecule-322319.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(pyridin-3-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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IUPAC Traditional name
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N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-[2-(pyridin-3-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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Synonyms
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N-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-5-(3-pyridinylacetyl)-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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14.105515
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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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LogD (pH = 5.5)
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1.6174123
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LogD (pH = 7.4)
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1.6972998
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Log P
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1.6984469
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Molar Refractivity
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140.2829 cm3
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Polarizability
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48.798576 Å3
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Polar Surface Area
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89.35 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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2.42
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LOG S
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-5.97
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Polar Surface Area
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89.35 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent