1-benzyl-N,N-dimethyl-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 535353
• Molecular Formular: C26H28N6O
• Molecular Mass: 440.54012
• Monoisotopic Mass: 440.23245955
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1n(ccc1)c1cnccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1cccn1c1cccnc1)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C26H28N6O/c1-29(2)26(33)25-23-19-30(18-22-11-7-14-31(22)21-10-6-13-27-16-21)15-12-24(23)32(28-25)17-20-8-4-3-5-9-20/h3-11,13-14,16H,12,15,17-19H2,1-2H3
• InChIKey: WEJZAVHQYDSSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N,N-dimethyl-5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N,N-dimethyl-5-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-benzyl-N,N-dimethyl-5-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4253756
• LogD (pH = 7.4): 2.7685215
• Log P: 2.870327
• Molar Refractivity: 151.9996 cm^3
• Polarizability: 49.78224 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.4
• LOG S: -4.18
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 6