1-(2-phenylethyl)-5-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 475412
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c12c(nn(c1CCN(C2)C(C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C24H29N5O/c1-18(2)28-14-12-22-21(17-28)23(24(30)26-16-20-10-6-7-13-25-20)27-29(22)15-11-19-8-4-3-5-9-19/h3-10,13,18H,11-12,14-17H2,1-2H3,(H,26,30)
• InChIKey: ZEVOUBXHUMJJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-5-(propan-2-yl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-isopropyl-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-isopropyl-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8235023
• LogD (pH = 7.4): 2.5085
• Log P: 2.9086473
• 摩尔折射率: 130.8732 cm^3
• 极化性: 45.398975 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6