1-{2-methyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 444564
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: n1(c(nc(n1)C)c1cc(N2C(=O)NCC2)c(cc1)C)CC(F)(F)F
• Canonical SMILES: Cc1nc(n(n1)CC(F)(F)F)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C15H16F3N5O/c1-9-3-4-11(7-12(9)22-6-5-19-14(22)24)13-20-10(2)21-23(13)8-15(16,17)18/h3-4,7H,5-6,8H2,1-2H3,(H,19,24)
• InChIKey: PUJGBHKIURIFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• 别名: 1-{2-methyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.58466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6458094
• LogD (pH = 7.4): 2.6458776
• Log P: 2.6458783
• 摩尔折射率: 103.9361 cm^3
• 极化性: 30.12474 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.97
• LOG S: -3.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4