2-(4-chlorophenyl)-5-(3,4-difluorobenzoyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 681169
• 分子式: C19H14ClF2N3O
• 平均质量: 373.7837664
• 单一同位素质量: 373.0793462
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1cc(c(cc1)F)F)C2
• Canonical SMILES: Clc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H14ClF2N3O/c20-13-4-1-11(2-5-13)18-23-16-7-8-25(10-17(16)24-18)19(26)12-3-6-14(21)15(22)9-12/h1-6,9H,7-8,10H2,(H,23,24)
• InChIKey: ANPPASTUAMFYKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7367325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.368831
• LogD (pH = 7.4): 3.600105
• Log P: 3.6041203
• 摩尔折射率: 105.6117 cm^3
• 极化性: 35.87732 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: 2.76
• LOG S: -4.28
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2