ethyl 1-methyl-5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 405015
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: c12c(nn(c1CCN(C2)C(Cc1cc(C(F)(F)F)ccc1)C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C20H24F3N3O2/c1-4-28-19(27)18-16-12-26(9-8-17(16)25(3)24-18)13(2)10-14-6-5-7-15(11-14)20(21,22)23/h5-7,11,13H,4,8-10,12H2,1-3H3
• InChIKey: REZUHEQCWBIDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-5-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-methyl-5-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-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): 1.9708786
• LogD (pH = 7.4): 3.5932043
• Log P: 3.927384
• 摩尔折射率: 112.9636 cm^3
• 极化性: 37.52059 Å^3
• 极化表面积: 47.36 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: 4.18
• LOG S: -5.02
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4