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

• ChemBase编号: 433624
• 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(C2Cc3c(C2)cccc3)ncn1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ncnn1C1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C17H19N5O2/c1-17(2)15(23)21(16(24)20-17)9-14-18-10-19-22(14)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13H,7-9H2,1-2H3,(H,20,24)
• InChIKey: RIWXZYJIGJBQGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.281807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4267144
• LogD (pH = 7.4): 1.4266987
• Log P: 1.4267557
• 摩尔折射率: 99.5145 cm^3
• 极化性: 33.181137 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: 1.37
• LOG S: -2.74
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3