N-(4-{[4-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide

• ChemBase编号: 602167
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(NC(=O)C)cc1)c1cc(F)ccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCc2c(C1c1cccc(c1)F)nc[nH]2
• InChI: InChI=1S/C21H21FN4O/c1-14(27)25-18-7-5-15(6-8-18)12-26-10-9-19-20(24-13-23-19)21(26)16-3-2-4-17(22)11-16/h2-8,11,13,21H,9-10,12H2,1H3,(H,23,24)(H,25,27)
• InChIKey: IPIBODKBEPTAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.922587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.67099
• LogD (pH = 7.4): 2.5860221
• Log P: 2.6501474
• 摩尔折射率: 104.3807 cm^3
• 极化性: 38.936214 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.01
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4