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

• ChemBase编号: 441725
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c12c(nn(c1CCN(C(=O)C1(c3ccc(cc3)OC)CCCC1)C2)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C26H34N4O3/c1-29-22-13-16-30(17-21(22)23(28-29)24(31)27-19-7-3-4-8-19)25(32)26(14-5-6-15-26)18-9-11-20(33-2)12-10-18/h9-12,19H,3-8,13-17H2,1-2H3,(H,27,31)
• InChIKey: RBMNDQMEUPSOGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3165333
• LogD (pH = 7.4): 3.3165343
• Log P: 3.3165343
• 摩尔折射率: 138.7495 cm^3
• 极化性: 48.655773 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -6.1
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4