5-{[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 646487
• 分子式: C15H16ClN5O2
• 平均质量: 333.77284
• 单一同位素质量: 333.09925246
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C(C)C)CC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1nc(nn1c1ccc(cc1)Cl)C(C)C
• InChI: InChI=1S/C15H16ClN5O2/c1-8(2)13-18-12(7-11-14(22)19-15(23)17-11)21(20-13)10-5-3-9(16)4-6-10/h3-6,8,11H,7H2,1-2H3,(H2,17,19,22,23)
• InChIKey: GOKARBUGMCFUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[1-(4-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{[2-(4-chlorophenyl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 5-{[1-(4-chlorophenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.371179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5823853
• LogD (pH = 7.4): 2.5778892
• Log P: 2.5824656
• 摩尔折射率: 85.5968 cm^3
• 极化性: 32.937645 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.5
• LOG S: -2.91
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4