1-(4-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}phenyl)ethan-1-one

• ChemBase编号: 232720
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: c1(n(nnn1)C)SCc1cc(C(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1CSc1nnnn1C)C(=O)C
• InChI: InChI=1S/C12H14N4O2S/c1-8(17)9-4-5-11(18-3)10(6-9)7-19-12-13-14-15-16(12)2/h4-6H,7H2,1-3H3
• InChIKey: REXDCVBERDDBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}phenyl)ethanone
• 别名: 1-(4-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}phenyl)ethanone

登记号

• MDL号: MFCD04624259
• PubChem SID: 164288630
• PubChem CID: 2400475

理论计算性质

• Acid pKa: 16.247135
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6858503
• LogD (pH = 7.4): 1.6858503
• Log P: 1.6858503
• 摩尔折射率: 87.2946 cm^3
• 极化性: 27.953974 Å^3
• 极化表面积: 69.9 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

• 熔点: 64 - 66°C
• 疏水性(logP): 1.739

产品相关信息

• 纯度: 95%