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

• ChemBase编号: 741825
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(n(nc(n1)C(C)C)c1cc2c(OCO2)cc1)CN1C(=O)NCC1=O
• Canonical SMILES: CC(c1nc(n(n1)c1ccc2c(c1)OCO2)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C16H17N5O4/c1-9(2)15-18-13(7-20-14(22)6-17-16(20)23)21(19-15)10-3-4-11-12(5-10)25-8-24-11/h3-5,9H,6-8H2,1-2H3,(H,17,23)
• InChIKey: NPVNBCWNSUEHTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.534683
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5754597
• LogD (pH = 7.4): 1.5754393
• Log P: 1.575471
• 摩尔折射率: 87.0109 cm^3
• 极化性: 33.572826 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.61
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4