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

• ChemBase编号: 416509
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1cc(c(cc1)OC)OC)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H36N4O4/c1-17(2)15-30-21-11-12-29(24(31)14-18-9-10-22(33-3)23(13-18)34-4)16-20(21)25(28-30)26(32)27-19-7-5-6-8-19/h9-10,13,17,19H,5-8,11-12,14-16H2,1-4H3,(H,27,32)
• InChIKey: MCALFJMHISLWLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8787534
• LogD (pH = 7.4): 2.8787541
• Log P: 2.8787541
• 摩尔折射率: 142.4816 cm^3
• 极化性: 50.072926 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.32
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5