ethyl 5-(1H-indole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 703940
• 分子式: C21H21F3N4O3
• 平均质量: 434.4116496
• 单一同位素质量: 434.15657521
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1c[nH]c2c1cccc2)CCC(F)(F)F
• InChI: InChI=1S/C21H21F3N4O3/c1-2-31-20(30)18-15-12-27(9-7-17(15)28(26-18)10-8-21(22,23)24)19(29)14-11-25-16-6-4-3-5-13(14)16/h3-6,11,25H,2,7-10,12H2,1H3
• InChIKey: NGJZYGPDQPJXOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1H-indole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indol-3-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

• Acid pKa: 13.359316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.515962
• LogD (pH = 7.4): 2.5159616
• Log P: 2.515962
• 摩尔折射率: 119.1336 cm^3
• 极化性: 40.554974 Å^3
• 极化表面积: 80.22 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: 1
• Log P: 2.72
• LOG S: -7.13
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4