2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide

• ChemBase编号: 333378
• 分子式: C14H15FN4O
• 平均质量: 274.2935032
• 单一同位素质量: 274.12298934
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C14H15FN4O/c15-10-3-1-2-9(6-10)14-17-11-4-5-19(8-13(16)20)7-12(11)18-14/h1-3,6H,4-5,7-8H2,(H2,16,20)(H,17,18)
• InChIKey: MJDBOVJICZLMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide
• IUPAC传统名: 2-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide
• 别名: 2-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.171001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18162356
• LogD (pH = 7.4): 0.42895815
• Log P: 0.4473455
• 摩尔折射率: 83.5556 cm^3
• 极化性: 28.207996 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.9
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3