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

• ChemBase编号: 458961
• 分子式: C19H14ClF2N3O
• 平均质量: 373.7837664
• 单一同位素质量: 373.0793462
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C(=O)c1cc(cc(c1)F)Cl)C2
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C19H14ClF2N3O/c20-13-6-12(8-15(22)9-13)19(26)25-5-4-16-17(10-25)24-18(23-16)11-2-1-3-14(21)7-11/h1-3,6-9H,4-5,10H2,(H,23,24)
• InChIKey: LERFHTZCRDHQIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.658611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3930535
• LogD (pH = 7.4): 3.6006277
• Log P: 3.6041203
• 摩尔折射率: 105.6117 cm^3
• 极化性: 35.887104 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: 2.85
• LOG S: -4.36
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2