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

• ChemBase编号: 443540
• 分子式: C18H14ClFN4O2
• 平均质量: 372.7807632
• 单一同位素质量: 372.07893161
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(F)ccc2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H14ClFN4O2/c19-13-7-11(8-21-17(13)25)18(26)24-5-4-14-15(9-24)23-16(22-14)10-2-1-3-12(20)6-10/h1-3,6-8H,4-5,9H2,(H,21,25)(H,22,23)
• InChIKey: JPTLMWIYCANPRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.240965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1281096
• LogD (pH = 7.4): 1.3302689
• Log P: 1.3392463
• 摩尔折射率: 106.1121 cm^3
• 极化性: 36.027172 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: 0.53
• LOG S: -2.37
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2