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

• ChemBase编号: 404752
• 分子式: C22H17ClFN3O
• 平均质量: 393.8412832
• 单一同位素质量: 393.10441808
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(c(c1)Cl)OC)F)Cc1ncccc1
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1n(cnc1c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C22H17ClFN3O/c1-28-22-18(23)11-16(12-19(22)24)21-20(15-7-3-2-4-8-15)26-14-27(21)13-17-9-5-6-10-25-17/h2-12,14H,13H2,1H3
• InChIKey: FSFSIBLEBGFQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-chloro-5-fluoro-4-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[5-(3-chloro-5-fluoro-4-methoxyphenyl)-4-phenylimidazol-1-yl]methyl}pyridine
• 别名: 2-{[5-(3-chloro-5-fluoro-4-methoxyphenyl)-4-phenyl-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): 4.5386014
• LogD (pH = 7.4): 4.8508625
• Log P: 4.856102
• 摩尔折射率: 107.1053 cm^3
• 极化性: 43.55297 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.53
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5