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

• ChemBase编号: 393512
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1(nc(nc1CCSCc1ccccc1)CC)CC(=O)O
• Canonical SMILES: CCc1nc(n(n1)CC(=O)O)CCSCc1ccccc1
• InChI: InChI=1S/C15H19N3O2S/c1-2-13-16-14(18(17-13)10-15(19)20)8-9-21-11-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,19,20)
• InChIKey: NGLFDHOSMSHDCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7086344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3076041
• LogD (pH = 7.4): -0.20836529
• Log P: 2.9382503
• 摩尔折射率: 95.6551 cm^3
• 极化性: 32.161938 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.12
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 8