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

• ChemBase编号: 318189
• 分子式: C21H20F3N3O4
• 平均质量: 435.3964096
• 单一同位素质量: 435.1405908
• SMILES: c12c(nn(c1CCN(C(=O)c1oc3c(c1)cccc3)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc2c(o1)cccc2)CCC(F)(F)F
• InChI: InChI=1S/C21H20F3N3O4/c1-2-30-20(29)18-14-12-26(9-7-15(14)27(25-18)10-8-21(22,23)24)19(28)17-11-13-5-3-4-6-16(13)31-17/h3-6,11H,2,7-10,12H2,1H3
• InChIKey: FAVZSJDHXVXMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-benzofuran-2-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-benzofuran-2-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1-benzofuran-2-ylcarbonyl)-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): 2.5476565
• LogD (pH = 7.4): 2.5476568
• Log P: 2.5476568
• 摩尔折射率: 116.7657 cm^3
• 极化性: 39.7916 Å^3
• 极化表面积: 77.57 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: 2.88
• LOG S: -6.59
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4