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

• ChemBase编号: 366546
• 分子式: C17H19F3N4O3S
• 平均质量: 416.4179696
• 单一同位素质量: 416.11299615
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)C)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1csc(n1)C)CCC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O3S/c1-3-27-16(26)14-11-8-23(15(25)12-9-28-10(2)21-12)6-4-13(11)24(22-14)7-5-17(18,19)20/h9H,3-8H2,1-2H3
• InChIKey: VFGQETRSUQQZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-methyl-1,3-thiazole-4-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 1.576052
• LogD (pH = 7.4): 1.576055
• Log P: 1.576055
• 摩尔折射率: 107.3242 cm^3
• 极化性: 35.232567 Å^3
• 极化表面积: 77.32 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: 1.78
• LOG S: -5.27
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4