1-{5-[1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-2-methylphenyl}imidazolidin-2-one

• ChemBase编号: 391887
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1ccc(c(c1)N1CCNC1=O)C)C
• InChI: InChI=1S/C20H21N5O2/c1-13-4-5-15(12-18(13)24-11-10-21-20(24)26)19-22-14(2)23-25(19)16-6-8-17(27-3)9-7-16/h4-9,12H,10-11H2,1-3H3,(H,21,26)
• InChIKey: SUCPXAASMKQHRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.58466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1541228
• LogD (pH = 7.4): 3.1541593
• Log P: 3.1541598
• 摩尔折射率: 114.4075 cm^3
• 极化性: 39.954887 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.77
• LOG S: -4.21
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4