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

• ChemBase编号: 865553
• 分子式: C16H16N8O3
• 平均质量: 368.35004
• 单一同位素质量: 368.13453641
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1ccc(cc1)OC)CN1C(=O)NCC1=O
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CN1C(=O)CNC1=O)Cn1ncnc1
• InChI: InChI=1S/C16H16N8O3/c1-27-12-4-2-11(3-5-12)24-14(8-23-15(25)6-18-16(23)26)20-13(21-24)7-22-10-17-9-19-22/h2-5,9-10H,6-8H2,1H3,(H,18,26)
• InChIKey: PEOPCDZIQPSFIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.334292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2224936
• LogD (pH = 7.4): -0.22232942
• Log P: -0.22227661
• 摩尔折射率: 106.0822 cm^3
• 极化性: 35.48514 Å^3
• 极化表面积: 120.06 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: 7
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.73
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 6