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

• ChemBase编号: 447703
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n1c(c(n(c1)CCc1[nH]c(=O)[nH]n1)c1cc(c(cc1)C)F)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1F)c1n(cnc1c1ccccc1)CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C20H18FN5O/c1-13-7-8-15(11-16(13)21)19-18(14-5-3-2-4-6-14)22-12-26(19)10-9-17-23-20(27)25-24-17/h2-8,11-12H,9-10H2,1H3,(H2,23,24,25,27)
• InChIKey: SEEOOCOHYVCFFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.315237
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.473475
• LogD (pH = 7.4): 3.6631362
• Log P: 3.7133608
• 摩尔折射率: 100.2509 cm^3
• 极化性: 40.07614 Å^3
• 极化表面积: 71.31 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: 2
• Log P: 3.3
• LOG S: -4.67
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 5