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

• ChemBase编号: 658473
• 分子式: C13H13ClFN3O
• 平均质量: 281.7132232
• 单一同位素质量: 281.07311795
• SMILES: c12C(c3c(c(ccc3F)OC)Cl)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(c(c1Cl)C1NCCc2c1nc[nH]2)F
• InChI: InChI=1S/C13H13ClFN3O/c1-19-9-3-2-7(15)10(11(9)14)13-12-8(4-5-16-13)17-6-18-12/h2-3,6,13,16H,4-5H2,1H3,(H,17,18)
• InChIKey: GJPMSGYUMNRQCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7965643
• LogD (pH = 7.4): 1.689652
• Log P: 1.7512895
• 摩尔折射率: 70.8784 cm^3
• 极化性: 27.111494 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: 1.49
• LOG S: -1.52
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 2