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

• ChemBase编号: 514978
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1(c(nnc1SCC(=O)O)c1nccnc1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1nccnc1
• InChI: InChI=1S/C16H15N5O2S/c1-11(12-5-3-2-4-6-12)21-15(13-9-17-7-8-18-13)19-20-16(21)24-10-14(22)23/h2-9,11H,10H2,1H3,(H,22,23)
• InChIKey: AYRRZKYXGXBNQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6204276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1627933
• LogD (pH = 7.4): -1.6225765
• Log P: 1.7134407
• 摩尔折射率: 102.0373 cm^3
• 极化性: 35.234337 Å^3
• 极化表面积: 93.79 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: 6
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.82
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6