5-(2-chloro-6-fluoro-3-methylbenzoyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 445799
• 分子式: C20H17ClFN3O
• 平均质量: 369.8198832
• 单一同位素质量: 369.10441808
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1c(c(ccc1F)C)Cl)C2
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)Cl)C
• InChI: InChI=1S/C20H17ClFN3O/c1-12-7-8-14(22)17(18(12)21)20(26)25-10-9-15-16(11-25)24-19(23-15)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,23,24)
• InChIKey: XCOJNGGJIZKPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-6-fluoro-3-methylbenzoyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2-chloro-6-fluoro-3-methylbenzoyl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2-chloro-6-fluoro-3-methylbenzoyl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.739907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.739219
• LogD (pH = 7.4): 3.970817
• Log P: 3.9748397
• 摩尔折射率: 110.4365 cm^3
• 极化性: 37.941494 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2