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

• ChemBase编号: 424516
• 分子式: C14H13F4N3
• 平均质量: 299.2667328
• 单一同位素质量: 299.10456031
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1Cc2c([nH]cn2)CC1)F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H13F4N3/c15-11-2-1-9(5-10(11)14(16,17)18)6-21-4-3-12-13(7-21)20-8-19-12/h1-2,5,8H,3-4,6-7H2,(H,19,20)
• InChIKey: BDLCHEZHQNCJKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.67993826
• LogD (pH = 7.4): 2.1536825
• Log P: 2.353856
• 摩尔折射率: 71.1335 cm^3
• 极化性: 25.674711 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.89
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3