3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 824521
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c12c(=O)n(cnc1ccs2)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=c1n(cnc2c1scc2)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H15N5OS/c23-17-16-13(8-9-24-16)18-11-22(17)10-15-19-14(20-21-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,11H,6-7,10H2,(H,19,20,21)
• InChIKey: QXGRICVZZPAOKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}thieno[3,2-d]pyrimidin-4-one
• 别名: 3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.310102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0070622
• LogD (pH = 7.4): 2.9593408
• Log P: 3.0082266
• 摩尔折射率: 95.4344 cm^3
• 极化性: 34.164696 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 1.93
• LOG S: -3.31
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5