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

• ChemBase编号: 791204
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)C1CCCC1)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C1CCCC1)C(=O)N(C)C
• InChI: InChI=1S/C23H32N4O2/c1-25(2)23(28)22-20-16-26(18-6-4-5-7-18)14-13-21(20)27(24-22)15-12-17-8-10-19(29-3)11-9-17/h8-11,18H,4-7,12-16H2,1-3H3
• InChIKey: FOOGCIPUYNVRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-cyclopentyl-1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-cyclopentyl-1-[2-(4-methoxyphenyl)ethyl]-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): 0.5183218
• LogD (pH = 7.4): 2.280331
• Log P: 2.9676986
• 摩尔折射率: 127.5454 cm^3
• 极化性: 44.015144 Å^3
• 极化表面积: 50.6 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: 2.52
• LOG S: -4.23
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5