2-{[2-(6-chloro-2-fluoro-3-methoxyphenyl)-1H-imidazol-1-yl]methyl}-5-methylpyrazine

• ChemBase编号: 732668
• 分子式: C16H14ClFN4O
• 平均质量: 332.7599632
• 单一同位素质量: 332.08401699
• SMILES: c1(c2c(c(ccc2Cl)OC)F)n(Cc2ncc(nc2)C)ccn1
• Canonical SMILES: COc1ccc(c(c1F)c1nccn1Cc1cnc(cn1)C)Cl
• InChI: InChI=1S/C16H14ClFN4O/c1-10-7-21-11(8-20-10)9-22-6-5-19-16(22)14-12(17)3-4-13(23-2)15(14)18/h3-8H,9H2,1-2H3
• InChIKey: HJTAOTYNFPQKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(6-chloro-2-fluoro-3-methoxyphenyl)-1H-imidazol-1-yl]methyl}-5-methylpyrazine
• IUPAC传统名: 2-{[2-(6-chloro-2-fluoro-3-methoxyphenyl)imidazol-1-yl]methyl}-5-methylpyrazine
• 别名: 2-{[2-(6-chloro-2-fluoro-3-methoxyphenyl)-1H-imidazol-1-yl]methyl}-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9467732
• LogD (pH = 7.4): 2.189777
• Log P: 2.1942677
• 摩尔折射率: 94.8636 cm^3
• 极化性: 32.839832 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.32
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4