1-(4-methoxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one

• ChemBase编号: 232721
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: n1(c(nnc1)SCc1cc(C(=O)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1CSc1nncn1C)C(=O)C
• InChI: InChI=1S/C13H15N3O2S/c1-9(17)10-4-5-12(18-3)11(6-10)7-19-13-15-14-8-16(13)2/h4-6,8H,7H2,1-3H3
• InChIKey: WFMNWIAFUHOHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-methoxy-3-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethanone
• 别名: 1-(4-methoxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}phenyl)ethanone

登记号

• MDL号: MFCD04624849
• PubChem SID: 164288631
• PubChem CID: 2402666

理论计算性质

• Acid pKa: 16.247135
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4510088
• LogD (pH = 7.4): 1.4511371
• Log P: 1.4511387
• 摩尔折射率: 77.8857 cm^3
• 极化性: 28.794834 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.826

产品相关信息

• 纯度: 95%