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

• ChemBase ID: 547336
• Molecular Formular: C27H37N7O2
• Molecular Mass: 491.62838
• Monoisotopic Mass: 491.30087346
• SMILES: c12c(nn(c1CCN(C2)Cc1n(c2ncccc2)ccc1)CCOC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1cccn1c1ccccn1)C(=O)NCC1CCCN1CC
• InChI: InChI=1S/C27H37N7O2/c1-3-32-13-6-8-21(32)18-29-27(35)26-23-20-31(15-11-24(23)34(30-26)16-17-36-2)19-22-9-7-14-33(22)25-10-4-5-12-28-25/h4-5,7,9-10,12,14,21H,3,6,8,11,13,15-20H2,1-2H3,(H,29,35)
• InChIKey: WEHVDWZZLQFCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089658
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7823905
• LogD (pH = 7.4): 1.1699107
• Log P: 2.310677
• Molar Refractivity: 163.8262 cm^3
• Polarizability: 53.88956 Å^3
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.43
• LOG S: -4.23
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 8