ethyl 1-(3-methylbutyl)-5-[3-(pyrazin-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 449968
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1nccnc1)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1cnccn1)CCC(C)C
• InChI: InChI=1S/C21H29N5O3/c1-4-29-21(28)20-17-14-25(19(27)6-5-16-13-22-9-10-23-16)11-8-18(17)26(24-20)12-7-15(2)3/h9-10,13,15H,4-8,11-12,14H2,1-3H3
• InChIKey: PVNJRISSOUPPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylbutyl)-5-[3-(pyrazin-2-yl)propanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-methylbutyl)-5-[3-(pyrazin-2-yl)propanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(3-methylbutyl)-5-[3-(2-pyrazinyl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1751134
• LogD (pH = 7.4): 1.1751181
• Log P: 1.1751181
• 摩尔折射率: 120.4822 cm^3
• 极化性: 41.893986 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -4.5
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6