2-{[5-(1-ethyl-1H-pyrazol-3-yl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 520062
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(c2nn(cc2)CC)nnc1SCC(=O)O)c1c(C)cccc1
• Canonical SMILES: CCn1ccc(n1)c1nnc(n1c1ccccc1C)SCC(=O)O
• InChI: InChI=1S/C16H17N5O2S/c1-3-20-9-8-12(19-20)15-17-18-16(24-10-14(22)23)21(15)13-7-5-4-6-11(13)2/h4-9H,3,10H2,1-2H3,(H,22,23)
• InChIKey: IXCBUKHZBKVKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1-ethyl-1H-pyrazol-3-yl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(1-ethylpyrazol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(1-ethyl-1H-pyrazol-3-yl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9027386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3603474
• LogD (pH = 7.4): -0.24858932
• Log P: 2.9637852
• 摩尔折射率: 126.1098 cm^3
• 极化性: 36.263626 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6