5-{[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-methyl-1,2,3-thiadiazole

• ChemBase编号: 693176
• 分子式: C20H17FN4OS
• 平均质量: 380.4385832
• 单一同位素质量: 380.1107104
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(nns1)C)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(cnc1c1ccccc1)Cc1snnc1C)F
• InChI: InChI=1S/C20H17FN4OS/c1-13-17(27-24-23-13)11-25-12-22-19(14-7-4-3-5-8-14)20(25)18-15(21)9-6-10-16(18)26-2/h3-10,12H,11H2,1-2H3
• InChIKey: KDAPRHNVBQEHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-methyl-1,2,3-thiadiazole
• IUPAC传统名: 5-{[5-(2-fluoro-6-methoxyphenyl)-4-phenylimidazol-1-yl]methyl}-4-methyl-1,2,3-thiadiazole
• 别名: 5-{[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-methyl-1,2,3-thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.158009
• LogD (pH = 7.4): 4.239635
• Log P: 4.240805
• 摩尔折射率: 103.6532 cm^3
• 极化性: 41.24274 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.67
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5