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

• ChemBase编号: 751817
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C15H15N5O2/c21-14-7-9-20(15(22)17-14)8-6-12-16-13(19-18-12)10-11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,16,18,19)(H,17,21,22)
• InChIKey: AYYZHAORSARKHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.280769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7177318
• LogD (pH = 7.4): 1.6661714
• Log P: 1.7185069
• 摩尔折射率: 81.7128 cm^3
• 极化性: 30.13695 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.75
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 5