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

• ChemBase编号: 732569
• 分子式: C16H18F3N5O4
• 平均质量: 401.3404296
• 单一同位素质量: 401.13108874
• SMILES: c12c(nn(c1CCN(C(=O)c1nonc1C)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nonc1C)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3N5O4/c1-3-27-15(26)13-10-8-23(14(25)12-9(2)21-28-22-12)6-4-11(10)24(20-13)7-5-16(17,18)19/h3-8H2,1-2H3
• InChIKey: GCCKXTHSUHKJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(4-methyl-1,2,5-oxadiazole-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(4-methyl-1,2,5-oxadiazol-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7310498
• LogD (pH = 7.4): 0.7310499
• Log P: 0.7310499
• 摩尔折射率: 102.6372 cm^3
• 极化性: 32.71639 Å^3
• 极化表面积: 103.35 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: 8
• 质子供体: 0
• Log P: 1.58
• LOG S: -4.33
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 4