4-ethyl-4-(trifluoromethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 415214
• 分子式: C9H12F3N3
• 平均质量: 219.2068896
• 单一同位素质量: 219.09833206
• SMILES: C1(c2nc[nH]c2CCN1)(C(F)(F)F)CC
• Canonical SMILES: CCC1(NCCc2c1nc[nH]2)C(F)(F)F
• InChI: InChI=1S/C9H12F3N3/c1-2-8(9(10,11)12)7-6(3-4-15-8)13-5-14-7/h5,15H,2-4H2,1H3,(H,13,14)
• InChIKey: DLVITGZRXXJDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-4-(trifluoromethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-ethyl-4-(trifluoromethyl)-1H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-ethyl-4-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.848023
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.66978806
• LogD (pH = 7.4): 1.317204
• Log P: 1.3481255
• 摩尔折射率: 49.4688 cm^3
• 极化性: 18.29422 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.52
• LOG S: -1.09
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1