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

• ChemBase编号: 399947
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C1(c3ccc(cc3)OC)CCCC1)C2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C29H34N4O3/c1-31(2)27(34)26-24-20-32(18-15-25(24)33(30-26)19-21-9-5-4-6-10-21)28(35)29(16-7-8-17-29)22-11-13-23(36-3)14-12-22/h4-6,9-14H,7-8,15-20H2,1-3H3
• InChIKey: FFPACMWNJXHLBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.909981
• LogD (pH = 7.4): 3.9099815
• Log P: 3.9099815
• 摩尔折射率: 151.8456 cm^3
• 极化性: 53.443844 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.15
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5