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

• ChemBase编号: 778591
• 分子式: C13H13ClFN3O
• 平均质量: 281.7132232
• 单一同位素质量: 281.07311795
• SMILES: c12C(c3cc(c(c(c3)Cl)OC)F)NCCc2[nH]cn1
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H13ClFN3O/c1-19-13-8(14)4-7(5-9(13)15)11-12-10(2-3-16-11)17-6-18-12/h4-6,11,16H,2-3H2,1H3,(H,17,18)
• InChIKey: AJBDHPYSHIGWBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3440977
• LogD (pH = 7.4): 1.5715218
• Log P: 1.7512895
• 摩尔折射率: 70.8784 cm^3
• 极化性: 27.107435 Å^3
• 极化表面积: 49.94 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: 1.29
• LOG S: -1.34
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2