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

• ChemBase编号: 764139
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H17N5O2/c22-15-9-11-21(16(23)18-15)10-8-14-17-13(19-20-14)7-6-12-4-2-1-3-5-12/h1-5,9,11H,6-8,10H2,(H,17,19,20)(H,18,22,23)
• InChIKey: YIDMJLPEMIZPKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9907055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.138509
• LogD (pH = 7.4): 2.1279778
• Log P: 2.138746
• 摩尔折射率: 86.3138 cm^3
• 极化性: 31.899357 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.86
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 6