5-{[1-(2,4-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 724026
• 分子式: C18H21F2N5O2
• 平均质量: 377.3884464
• 单一同位素质量: 377.16633138
• SMILES: N1(C(=O)N(C(C1=O)Cc1n(nc(n1)CC(C)C)c1c(cc(cc1)F)F)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)CC1N(C)C(=O)N(C1=O)C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H21F2N5O2/c1-10(2)7-15-21-16(9-14-17(26)24(4)18(27)23(14)3)25(22-15)13-6-5-11(19)8-12(13)20/h5-6,8,10,14H,7,9H2,1-4H3
• InChIKey: OLQKEHJLNOVUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(2,4-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-{[2-(2,4-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{[1-(2,4-difluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]methyl}-1,3-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 14.506373
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9748769
• LogD (pH = 7.4): 2.9749007
• Log P: 2.9749012
• 摩尔折射率: 95.5933 cm^3
• 极化性: 36.005947 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.93
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5