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

• ChemBase编号: 775562
• 分子式: C21H20F3N5O3
• 平均质量: 447.4104096
• 单一同位素质量: 447.15182419
• SMILES: c12c(nn(c1CCN(C(=O)c1c3nccnc3ccc1)C2)CCC(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc2c1nccn2)CCC(F)(F)F
• InChI: InChI=1S/C21H20F3N5O3/c1-2-32-20(31)18-14-12-28(10-6-16(14)29(27-18)11-7-21(22,23)24)19(30)13-4-3-5-15-17(13)26-9-8-25-15/h3-5,8-9H,2,6-7,10-12H2,1H3
• InChIKey: IKBBWOMXOZMAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(quinoxaline-5-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(quinoxaline-5-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(5-quinoxalinylcarbonyl)-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

• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7043214
• LogD (pH = 7.4): 1.7043251
• Log P: 1.7043251
• 摩尔折射率: 119.4395 cm^3
• 极化性: 41.12347 Å^3

Provided by Chembridge

• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -5.79