5-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 470017
• 分子式: C11H11N7O2
• 平均质量: 273.25074
• 单一同位素质量: 273.09742263
• SMILES: c1(nnn(c1)CCc1c(=O)[nH]c(=O)[nH]c1)c1ncc[nH]1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C11H11N7O2/c19-10-7(5-14-11(20)15-10)1-4-18-6-8(16-17-18)9-12-2-3-13-9/h2-3,5-6H,1,4H2,(H,12,13)(H2,14,15,19,20)
• InChIKey: GTXPUQPJEITXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.96614
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.711617
• LogD (pH = 7.4): -0.6233498
• Log P: -0.6208928
• 摩尔折射率: 89.5976 cm^3
• 极化性: 25.880646 Å^3
• 极化表面积: 117.59 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: 3
• Log P: -0.94
• LOG S: -1.7
• 极化表面积: 125.11 Å^2
• 可自由旋转的化学键: 4