ethyl 5-{spiro[2.4]heptane-1-carbonyl}-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 358138
• 分子式: C20H26F3N3O3
• 平均质量: 413.4339496
• 单一同位素质量: 413.19262637
• SMILES: c12c(nn(c1CCN(C(=O)C1C3(C1)CCCC3)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CC21CCCC2)CCC(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c1-2-29-18(28)16-13-12-25(17(27)14-11-19(14)6-3-4-7-19)9-5-15(13)26(24-16)10-8-20(21,22)23/h14H,2-12H2,1H3
• InChIKey: OGPDKEHZHASBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{spiro[2.4]heptane-1-carbonyl}-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{spiro[2.4]heptane-1-carbonyl}-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(spiro[2.4]hept-1-ylcarbonyl)-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.421488
• LogD (pH = 7.4): 2.4214892
• Log P: 2.4214892
• 摩尔折射率: 111.1993 cm^3
• 极化性: 37.52952 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -5.5
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4