N-cyclopentyl-1-(2-methylpropyl)-5-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 515371
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c12c(nn(c1CCN(C2)CCc1ccccc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)CCc1ccccc1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H34N4O/c1-18(2)16-28-22-13-15-27(14-12-19-8-4-3-5-9-19)17-21(22)23(26-28)24(29)25-20-10-6-7-11-20/h3-5,8-9,18,20H,6-7,10-17H2,1-2H3,(H,25,29)
• InChIKey: XPGKILSCZAPMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(2-methylpropyl)-5-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(2-methylpropyl)-5-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-cyclopentyl-1-isobutyl-5-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.221377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6329467
• LogD (pH = 7.4): 3.4016912
• Log P: 4.145997
• 摩尔折射率: 129.9297 cm^3
• 极化性: 45.18731 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6