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

• ChemBase编号: 726495
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C(=O)CNC(=O)C
• Canonical SMILES: CC(=O)NCC(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O2/c1-10(22)18-8-15(23)21-6-5-13-14(9-21)20-16(19-13)11-3-2-4-12(17)7-11/h2-4,7H,5-6,8-9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: FRNLMJQRLUXMDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.628047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.31323487
• LogD (pH = 7.4): -0.105579995
• Log P: -0.1020841
• 摩尔折射率: 92.7235 cm^3
• 极化性: 31.682884 Å^3
• 极化表面积: 78.09 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: 0.85
• LOG S: -2.23
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3