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

• ChemBase编号: 542218
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)C(n1nccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)C(n1cccn1)C
• InChI: InChI=1S/C15H15N5O2S/c1-11(19-9-5-8-16-19)14-17-18-15(23-10-13(21)22)20(14)12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,21,22)
• InChIKey: HMNYPOPVNVGVAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6642737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20002459
• LogD (pH = 7.4): -1.2763641
• Log P: 1.9127969
• 摩尔折射率: 110.0239 cm^3
• 极化性: 33.823635 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: 0.86
• LOG S: -1.94
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6