5-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 403016
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(F)ccc2)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H17FN4O2/c1-11-7-17(25)14(9-21-11)19(26)24-6-5-15-16(10-24)23-18(22-15)12-3-2-4-13(20)8-12/h2-4,7-9H,5-6,10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: NMKTXAWWEVZGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}-2-methylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 11.530231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0785457
• LogD (pH = 7.4): 1.286112
• Log P: 1.2896123
• 摩尔折射率: 106.7861 cm^3
• 极化性: 35.973003 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.25
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2