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

• ChemBase编号: 361521
• 分子式: C22H22F3N5O3
• 平均质量: 461.4369896
• 单一同位素质量: 461.16747425
• SMILES: c12c(nn(c1CCN(C(=O)c1c(n3nccc3)cccc1)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1n1cccn1)CCC(F)(F)F
• InChI: InChI=1S/C22H22F3N5O3/c1-2-33-21(32)19-16-14-28(12-8-18(16)30(27-19)13-9-22(23,24)25)20(31)15-6-3-4-7-17(15)29-11-5-10-26-29/h3-7,10-11H,2,8-9,12-14H2,1H3
• InChIKey: JEJGDPXVUPXQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(1H-pyrazol-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-[2-(pyrazol-1-yl)benzoyl]-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[2-(1H-pyrazol-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3910096
• LogD (pH = 7.4): 2.3910654
• Log P: 2.391066
• 摩尔折射率: 126.4088 cm^3
• 极化性: 42.486404 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: 2.85
• LOG S: -6.69
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5