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

• ChemBase编号: 496441
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n(nc(n1)C1CCOCC1)c1cc2c(cc1)CCC2)CC1C(=O)NC(=O)N1
• Canonical SMILES: O=C1NC(=O)C(N1)Cc1nc(nn1c1ccc2c(c1)CCC2)C1CCOCC1
• InChI: InChI=1S/C20H23N5O3/c26-19-16(21-20(27)23-19)11-17-22-18(13-6-8-28-9-7-13)24-25(17)15-5-4-12-2-1-3-14(12)10-15/h4-5,10,13,16H,1-3,6-9,11H2,(H2,21,23,26,27)
• InChIKey: BTVUKHMCQNJVDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.631149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.086264
• LogD (pH = 7.4): 2.0837955
• Log P: 2.0863168
• 摩尔折射率: 103.2225 cm^3
• 极化性: 39.33915 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.33
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4