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

• ChemBase编号: 607360
• 分子式: C20H18ClN3O
• 平均质量: 351.82942
• 单一同位素质量: 351.11383989
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1c(ccc(c1)C)Cl)C2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1)Cl
• InChI: InChI=1S/C20H18ClN3O/c1-13-7-8-16(21)15(11-13)20(25)24-10-9-17-18(12-24)23-19(22-17)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,22,23)
• InChIKey: IKJFCKYMHFODBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739908
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.596517
• LogD (pH = 7.4): 3.8281152
• Log P: 3.8321378
• 摩尔折射率: 110.2201 cm^3
• 极化性: 38.264454 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: 3.55
• LOG S: -4.8
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2