2-[5-(1-methyl-1H-pyrazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid

• ChemBase编号: 550149
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(c2cn(nc2)C)nc(n1)CCSC)c1c(C(=O)O)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)c1cnn(c1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C16H17N5O2S/c1-20-10-11(9-17-20)15-18-14(7-8-24-2)19-21(15)13-6-4-3-5-12(13)16(22)23/h3-6,9-10H,7-8H2,1-2H3,(H,22,23)
• InChIKey: FSYBINZADXIFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methyl-1H-pyrazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl]benzoic acid
• IUPAC传统名: 2-[5-(1-methylpyrazol-4-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl]benzoic acid
• 别名: 2-{5-(1-methyl-1H-pyrazol-4-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3522887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.634694
• LogD (pH = 7.4): -0.6872782
• Log P: 2.7748687
• 摩尔折射率: 116.5606 cm^3
• 极化性: 36.210697 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6