5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 392542
• 分子式: C14H14F3N3
• 平均质量: 281.2762696
• 单一同位素质量: 281.11398212
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)CN1CCc2c(C1)nc[nH]2)(F)F
• InChI: InChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19)
• InChIKey: FOPKRYDZNCKFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{[3-(trifluoromethyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-[3-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.0442705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.44221225
• LogD (pH = 7.4): 1.975994
• Log P: 2.2111542
• 摩尔折射率: 70.9171 cm^3
• 极化性: 25.862219 Å^3

Provided by Chembridge

• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.69