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

• ChemBase编号: 479839
• 分子式: C12H16F3N3O2
• 平均质量: 291.2695496
• 单一同位素质量: 291.11946143
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCNC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)CCC(F)(F)F
• InChI: InChI=1S/C12H16F3N3O2/c1-2-20-11(19)10-8-7-16-5-3-9(8)18(17-10)6-4-12(13,14)15/h16H,2-7H2,1H3
• InChIKey: PTFNEBWBBMNLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(3,3,3-trifluoropropyl)-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 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: 1
• LogD (pH = 5.5): -1.3278404
• LogD (pH = 7.4): 0.39530632
• Log P: 0.94610095
• 摩尔折射率: 77.8107 cm^3
• 极化性: 24.570112 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.03
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5