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

• ChemBase编号: 591311
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c12c(nn(c1CCN(C2)CC(C)(C)C)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)CC(C)(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H36N4O2/c1-25(2,3)17-28-14-13-22-21(16-28)23(24(30)26-19-7-5-6-8-19)27-29(22)15-18-9-11-20(31-4)12-10-18/h9-12,19H,5-8,13-17H2,1-4H3,(H,26,30)
• InChIKey: GQWMONSZFDHLST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7540472
• LogD (pH = 7.4): 3.4951427
• Log P: 4.0776653
• 摩尔折射率: 136.036 cm^3
• 极化性: 47.774628 Å^3
• 极化表面积: 59.39 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: 4.45
• LOG S: -5.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6