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

• ChemBase编号: 337764
• 分子式: C24H26F3N3O4
• 平均质量: 477.4761496
• 单一同位素质量: 477.18754099
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(C#CC(O)(C)C)ccc1)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)C#CC(O)(C)C)CCC(F)(F)F
• InChI: InChI=1S/C24H26F3N3O4/c1-4-34-22(32)20-18-15-29(12-9-19(18)30(28-20)13-11-24(25,26)27)21(31)17-7-5-6-16(14-17)8-10-23(2,3)33/h5-7,14,33H,4,9,11-13,15H2,1-3H3
• InChIKey: YJPMXFRPQWAJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(3-hydroxy-3-methylbut-1-yn-1-yl)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-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(3-hydroxy-3-methyl-1-butyn-1-yl)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

• Acid pKa: 13.712739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5926175
• LogD (pH = 7.4): 2.5926175
• Log P: 2.5926178
• 摩尔折射率: 129.5519 cm^3
• 极化性: 44.143467 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -8.2
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6