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

• ChemBase编号: 501074
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(nc(nn1C(C)C)C1COCC1)CN1C(=O)NCC1=O
• Canonical SMILES: O=C1NCC(=O)N1Cc1nc(nn1C(C)C)C1CCOC1
• InChI: InChI=1S/C13H19N5O3/c1-8(2)18-10(6-17-11(19)5-14-13(17)20)15-12(16-18)9-3-4-21-7-9/h8-9H,3-7H2,1-2H3,(H,14,20)
• InChIKey: UTKDWSMHZWJPRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8910475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15862429
• LogD (pH = 7.4): -0.1586181
• Log P: -0.15860397
• 摩尔折射率: 85.7474 cm^3
• 极化性: 28.138004 Å^3
• 极化表面积: 89.35 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: 1
• Log P: -1.07
• LOG S: -1.74
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4