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

• ChemBase编号: 572867
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1c(n(nc1c1ccccc1)CCc1ccccc1)CC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(C(=O)N1)Cc1nc(nn1CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19-16(21-20(27)23-19)13-17-22-18(15-9-5-2-6-10-15)24-25(17)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H2,21,23,26,27)
• InChIKey: CKSAIBZZHMOERY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.632286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.024508
• LogD (pH = 7.4): 3.0220356
• Log P: 3.0245504
• 摩尔折射率: 122.2866 cm^3
• 极化性: 38.70137 Å^3

Provided by Chembridge

• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.96