4-{[2-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 451204
• 分子式: C16H13ClFN3O
• 平均质量: 317.7453232
• 单一同位素质量: 317.07311795
• SMILES: c1(n(ccn1)Cc1ccncc1)c1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C16H13ClFN3O/c1-22-15-13(17)8-12(9-14(15)18)16-20-6-7-21(16)10-11-2-4-19-5-3-11/h2-9H,10H2,1H3
• InChIKey: KPRGVTOFJAVYPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[2-(3-chloro-5-fluoro-4-methoxyphenyl)imidazol-1-yl]methyl}pyridine
• 别名: 4-{[2-(3-chloro-5-fluoro-4-methoxyphenyl)-1H-imidazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.377014
• LogD (pH = 7.4): 3.1757426
• Log P: 3.199098
• 摩尔折射率: 92.9512 cm^3
• 极化性: 31.944986 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.32
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4