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

• ChemBase编号: 777488
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1cc(ccc1)C)CC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1nc(nn1c1cccc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-14-6-5-9-16(12-14)26-19(13-17-20(27)24-21(28)22-17)23-18(25-26)11-10-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3,(H2,22,24,27,28)
• InChIKey: BWCXAYHIQAXTHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 3.558752
• LogD (pH = 7.4): 3.556289
• Log P: 3.5588095
• 摩尔折射率: 105.9547 cm^3
• 极化性: 40.46069 Å^3
• 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: 9.63129
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.95
• LOG S: -4.46
• 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