3-{[1-(2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 785187
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1n(ncn1)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ncnn1c1ccc2c(c1)CCC2)(C)C
• InChI: InChI=1S/C17H19N5O2/c1-17(2)15(23)21(16(24)20-17)9-14-18-10-19-22(14)13-7-6-11-4-3-5-12(11)8-13/h6-8,10H,3-5,9H2,1-2H3,(H,20,24)
• InChIKey: CIYHTKHLTZTMKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.244134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9795913
• LogD (pH = 7.4): 1.979548
• Log P: 1.9796097
• 摩尔折射率: 89.5066 cm^3
• 极化性: 33.912357 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.6
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3