5-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 665430
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(n(nc(n1)C1CC1)c1cc2c(OCCO2)cc1)CC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C17H17N5O4/c23-16-11(18-17(24)20-16)8-14-19-15(9-1-2-9)21-22(14)10-3-4-12-13(7-10)26-6-5-25-12/h3-4,7,9,11H,1-2,5-6,8H2,(H2,18,20,23,24)
• InChIKey: WQTZYPROCUHRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 5-{[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.620286
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.98209524
• LogD (pH = 7.4): 0.9795643
• Log P: 0.98214936
• 摩尔折射率: 89.9472 cm^3
• 极化性: 34.69221 Å^3
• 极化表面积: 107.37 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: 2
• Log P: 0.25
• LOG S: -3.32
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 4