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

• ChemBase编号: 742069
• 分子式: C18H22F3N5O3
• 平均质量: 413.3941896
• 单一同位素质量: 413.16747425
• SMILES: c12c(nn(c1CCN(C(=O)c1cn(nc1)CC)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn(c1)CC)CCC(F)(F)F
• InChI: InChI=1S/C18H22F3N5O3/c1-3-25-10-12(9-22-25)16(27)24-7-5-14-13(11-24)15(17(28)29-4-2)23-26(14)8-6-18(19,20)21/h9-10H,3-8,11H2,1-2H3
• InChIKey: CFUHYTGPECARGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-ethyl-1H-pyrazole-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-(1-ethylpyrazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1-ethyl-1H-pyrazol-4-yl)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): 1.0892612
• LogD (pH = 7.4): 1.0892739
• Log P: 1.089274
• 摩尔折射率: 121.6991 cm^3
• 极化性: 36.00914 Å^3
• 极化表面积: 82.25 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: 7
• 质子供体: 0
• Log P: 1.48
• LOG S: -5.5
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4