1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 542226
• 分子式: C28H36N6O
• 平均质量: 472.62504
• 单一同位素质量: 472.2950598
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(N2CCCC2)cc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1ccc(cc1)N1CCCC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C28H36N6O/c1-21(2)18-34-26-11-15-32(19-22-7-9-24(10-8-22)33-13-3-4-14-33)20-25(26)27(31-34)28(35)30-17-23-6-5-12-29-16-23/h5-10,12,16,21H,3-4,11,13-15,17-20H2,1-2H3,(H,30,35)
• InChIKey: PQGJLCQRQHSCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-isobutyl-N-(3-pyridinylmethyl)-5-[4-(1-pyrrolidinyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6780051
• LogD (pH = 7.4): 3.2903354
• Log P: 3.5232759
• 摩尔折射率: 153.1868 cm^3
• 极化性: 53.249367 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7