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

• ChemBase编号: 861715
• 分子式: C13H13ClFN3
• 平均质量: 265.7138232
• 单一同位素质量: 265.07820333
• SMILES: c12C(c3c(c(ccc3F)C)Cl)NCCc2[nH]cn1
• Canonical SMILES: Fc1ccc(c(c1C1NCCc2c1nc[nH]2)Cl)C
• InChI: InChI=1S/C13H13ClFN3/c1-7-2-3-8(15)10(11(7)14)13-12-9(4-5-16-13)17-6-18-12/h2-3,6,13,16H,4-5H2,1H3,(H,17,18)
• InChIKey: NBRCJDBUUUPDKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942081
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4096943
• LogD (pH = 7.4): 2.3538332
• Log P: 2.422382
• 摩尔折射率: 69.4564 cm^3
• 极化性: 26.300423 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.11
• LOG S: -1.93
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1