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

• ChemBase编号: 650510
• 分子式: C19H20F3N3O3
• 平均质量: 395.3756096
• 单一同位素质量: 395.14567618
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C19H20F3N3O3/c1-2-28-18(27)16-14-12-24(17(26)13-6-4-3-5-7-13)10-8-15(14)25(23-16)11-9-19(20,21)22/h3-7H,2,8-12H2,1H3
• InChIKey: ZVXFCHHCXWGETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-benzoyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-benzoyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.396763
• LogD (pH = 7.4): 2.396763
• Log P: 2.396763
• 摩尔折射率: 108.0471 cm^3
• 极化性: 35.45378 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -5.62
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4