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

• ChemBase编号: 822426
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(c(nnc1SCC(=O)O)Cn1nccc1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)Cn1cccn1
• InChI: InChI=1S/C16H17N5O2S/c1-12(13-6-3-2-4-7-13)21-14(10-20-9-5-8-17-20)18-19-16(21)24-11-15(22)23/h2-9,12H,10-11H2,1H3,(H,22,23)
• InChIKey: PZZIBBOOOBECLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6156988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.060967375
• LogD (pH = 7.4): -1.3819147
• Log P: 1.8019214
• 摩尔折射率: 104.4645 cm^3
• 极化性: 34.922577 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.51
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7