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

• ChemBase编号: 367158
• 分子式: C24H25F3N4O3
• 平均质量: 474.4755096
• 单一同位素质量: 474.18787534
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)C)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(C)nc2c1cc(C)cc2)CCC(F)(F)F
• InChI: InChI=1S/C24H25F3N4O3/c1-4-34-23(33)21-18-13-30(9-7-20(18)31(29-21)10-8-24(25,26)27)22(32)17-12-15(3)28-19-6-5-14(2)11-16(17)19/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: XHERMVPMBIUJRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,6-dimethylquinoline-4-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,6-dimethylquinoline-4-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2,6-dimethyl-4-quinolinyl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2464852
• LogD (pH = 7.4): 3.25145
• Log P: 3.251514
• 摩尔折射率: 131.6011 cm^3
• 极化性: 45.44769 Å^3
• 极化表面积: 77.32 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -7.37
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4