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

• ChemBase编号: 719935
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccccc1)CN1C(=O)NCC1=O
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C20H19N5O2/c26-19-13-21-20(27)24(19)14-18-22-17(12-11-15-7-3-1-4-8-15)23-25(18)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,21,27)
• InChIKey: ASGXPSVYMKODCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.950479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9290848
• LogD (pH = 7.4): 2.9290853
• Log P: 2.9290974
• 摩尔折射率: 101.3655 cm^3
• 极化性: 38.696274 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.11
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6