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

• ChemBase编号: 760336
• 分子式: C10H15N5O2
• 平均质量: 237.2584
• 单一同位素质量: 237.12257475
• SMILES: N1(C(=O)NCC1=O)Cc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C10H15N5O2/c1-6(2)3-7-12-8(14-13-7)5-15-9(16)4-11-10(15)17/h6H,3-5H2,1-2H3,(H,11,17)(H,12,13,14)
• InChIKey: QJICZHIADTUWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.126664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39167553
• LogD (pH = 7.4): 0.32031465
• Log P: 0.39271805
• 摩尔折射率: 61.1448 cm^3
• 极化性: 22.70534 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.25
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4