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

• ChemBase编号: 349232
• 分子式: C20H19F6N3O3
• 平均质量: 463.3735792
• 单一同位素质量: 463.1330608
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C(F)(F)F)ccc1)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)C(F)(F)F)CCC(F)(F)F
• InChI: InChI=1S/C20H19F6N3O3/c1-2-32-18(31)16-14-11-28(8-6-15(14)29(27-16)9-7-19(21,22)23)17(30)12-4-3-5-13(10-12)20(24,25)26/h3-5,10H,2,6-9,11H2,1H3
• InChIKey: KARBJFPEGRUMBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(trifluoromethyl)benzoyl]-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(trifluoromethyl)benzoyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(trifluoromethyl)benzoyl]-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): 3.2750869
• LogD (pH = 7.4): 3.275087
• Log P: 3.275087
• 摩尔折射率: 114.0208 cm^3
• 极化性: 36.892517 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.34
• LOG S: -7.16
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4