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

• ChemBase编号: 363207
• 分子式: C17H18F3N3O3S
• 平均质量: 401.4033296
• 单一同位素质量: 401.10209711
• SMILES: c12c(nn(c1CCN(C(=O)c1cscc1)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cscc1)CCC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3S/c1-2-26-16(25)14-12-9-22(15(24)11-4-8-27-10-11)6-3-13(12)23(21-14)7-5-17(18,19)20/h4,8,10H,2-3,5-7,9H2,1H3
• InChIKey: KQYPCUNXZVJBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(thiophene-3-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3-thienylcarbonyl)-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): 2.1342638
• LogD (pH = 7.4): 2.134264
• Log P: 2.134264
• 摩尔折射率: 105.1529 cm^3
• 极化性: 34.28214 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: 2.33
• LOG S: -5.62
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4