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5-(2-cyclohexylacetyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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ChemBase ID:
323184
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Molecular Formular:
C29H35N5O2
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Molecular Mass:
485.6205
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Monoisotopic Mass:
485.27907539
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SMILES and InChIs
SMILES:
c12c(nn(c1CCN(C2)C(=O)CC1CCCCC1)CCc1ccccc1)C(=O)NCc1ncccc1
Canonical SMILES:
O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)CC1CCCCC1
InChI:
InChI=1S/C29H35N5O2/c35-27(19-23-11-5-2-6-12-23)33-17-15-26-25(21-33)28(29(36)31-20-24-13-7-8-16-30-24)32-34(26)18-14-22-9-3-1-4-10-22/h1,3-4,7-10,13,16,23H,2,5-6,11-12,14-15,17-21H2,(H,31,36)
InChIKey:
CIFVUUSWOJRNNI-UHFFFAOYSA-N
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Cite this record
CBID:323184 http://www.chembase.cn/molecule-323184.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2-cyclohexylacetyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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IUPAC Traditional name
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5-(2-cyclohexylacetyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
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Synonyms
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5-(cyclohexylacetyl)-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-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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13.839124
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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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3.6462927
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LogD (pH = 7.4)
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3.664031
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Log P
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3.6642625
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Molar Refractivity
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151.7543 cm3
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Polarizability
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53.635258 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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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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5
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H Donor
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1
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Log P
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3.03
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LOG S
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-7.94
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent