2-{5-[(1S)-1-hydroxy-2-phenylethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 846976
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1(c(nc(n1)CCSC)[C@H](Cc1ccccc1)O)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)[C@H](Cc1ccccc1)O)CC(=O)O
• InChI: InChI=1S/C15H19N3O3S/c1-22-8-7-13-16-15(18(17-13)10-14(20)21)12(19)9-11-5-3-2-4-6-11/h2-6,12,19H,7-10H2,1H3,(H,20,21)/t12-/m0/s1
• InChIKey: GJOPFTSDBVCYSK-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1S)-1-hydroxy-2-phenylethyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(1S)-1-hydroxy-2-phenylethyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[(1S)-1-hydroxy-2-phenylethyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.58

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.7841983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5448235
• LogD (pH = 7.4): -1.0385817
• Log P: 2.2642236
• 摩尔折射率: 97.1815 cm^3
• 极化性: 32.80574 Å^3
• 极化表面积: 88.24 Å^2