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

• ChemBase编号: 513165
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: n1(c(c2cn(nc2)CC)nnc1SCC(=O)O)c1ccccc1
• Canonical SMILES: CCn1ncc(c1)c1nnc(n1c1ccccc1)SCC(=O)O
• InChI: InChI=1S/C15H15N5O2S/c1-2-19-9-11(8-16-19)14-17-18-15(23-10-13(21)22)20(14)12-6-4-3-5-7-12/h3-9H,2,10H2,1H3,(H,21,22)
• InChIKey: OBUSNCKXBMHDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(1-ethylpyrazol-4-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(1-ethyl-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: 3.7806137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34126455
• LogD (pH = 7.4): -1.2077228
• Log P: 2.0645134
• 摩尔折射率: 121.4406 cm^3
• 极化性: 34.496395 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: 1.63
• LOG S: -2.6
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6