ethyl 5-(1H-indole-2-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 612632
• 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)c1[nH]c3c(c1)cccc3)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc2c([nH]1)cccc2)CCC(F)(F)F
• InChI: InChI=1S/C21H21F3N4O3/c1-2-31-20(30)18-14-12-27(9-7-17(14)28(26-18)10-8-21(22,23)24)19(29)16-11-13-5-3-4-6-15(13)25-16/h3-6,11,25H,2,7-10,12H2,1H3
• InChIKey: DRNMOCVQBDQLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1H-indole-2-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-2-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1H-indol-2-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: 12.321858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3915894
• LogD (pH = 7.4): 2.391585
• Log P: 2.3915894
• 摩尔折射率: 119.0111 cm^3
• 极化性: 40.554955 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: -7.3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4