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

• ChemBase编号: 563604
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)c1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1nnc(n1c1ccccc1)SCC(=O)O)C
• InChI: InChI=1S/C16H17N5O2S/c1-3-20-9-13(11(2)19-20)15-17-18-16(24-10-14(22)23)21(15)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,22,23)
• InChIKey: BACIZBMVFGARAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8640988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54189354
• LogD (pH = 7.4): -1.042702
• Log P: 2.070684
• 摩尔折射率: 126.0321 cm^3
• 极化性: 36.256477 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: 1.6
• LOG S: -2.67
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6