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

• ChemBase编号: 338665
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n1(c(nnc1SCC(=O)O)Cc1cnccc1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)Cc1cccnc1
• InChI: InChI=1S/C18H18N4O2S/c1-13(15-7-3-2-4-8-15)22-16(10-14-6-5-9-19-11-14)20-21-18(22)25-12-17(23)24/h2-9,11,13H,10,12H2,1H3,(H,23,24)
• InChIKey: OHOHRPDFUDBRDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.72

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.6680837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9647433
• LogD (pH = 7.4): -0.58319545
• Log P: 1.422065
• 摩尔折射率: 98.6272 cm^3
• 极化性: 37.189793 Å^3
• 极化表面积: 80.9 Å^2