1-{2-[5-(2-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole

• ChemBase编号: 533650
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: c1(c2c(ccc(c2)C)F)c(ncn1CCn1nnc(c1)C)c1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)c1n(CCn2nnc(c2)C)cnc1c1ccccc1)F
• InChI: InChI=1S/C21H20FN5/c1-15-8-9-19(22)18(12-15)21-20(17-6-4-3-5-7-17)23-14-26(21)10-11-27-13-16(2)24-25-27/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: RXSCZONYBSFOKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.175955
• LogD (pH = 7.4): 4.312819
• Log P: 4.314953
• 摩尔折射率: 114.8859 cm^3
• 极化性: 41.286636 Å^3
• 极化表面积: 48.53 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: 3.76
• LOG S: -5.04
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5