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

• ChemBase编号: 336124
• 分子式: C22H21F3N4O3
• 平均质量: 446.4223496
• 单一同位素质量: 446.15657521
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncc2c(c1)cccc2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ncc2c(c1)cccc2)CCC(F)(F)F
• InChI: InChI=1S/C22H21F3N4O3/c1-2-32-21(31)19-16-13-28(9-7-18(16)29(27-19)10-8-22(23,24)25)20(30)17-11-14-5-3-4-6-15(14)12-26-17/h3-6,11-12H,2,7-10,13H2,1H3
• InChIKey: YDXUGIHICCWICC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(isoquinoline-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-(isoquinoline-3-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3-isoquinolinylcarbonyl)-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): 2.550959
• LogD (pH = 7.4): 2.550979
• Log P: 2.5509791
• 摩尔折射率: 121.9684 cm^3
• 极化性: 41.944572 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: 2.4
• LOG S: -6.58
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4