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

• ChemBase编号: 836371
• 分子式: C11H17N3O3S
• 平均质量: 271.33598
• 单一同位素质量: 271.09906242
• SMILES: n1(c(nc(n1)CCSC)C1COCC1)CC(=O)O
• Canonical SMILES: CSCCc1nn(c(n1)C1COCC1)CC(=O)O
• InChI: InChI=1S/C11H17N3O3S/c1-18-5-3-9-12-11(8-2-4-17-7-8)14(13-9)6-10(15)16/h8H,2-7H2,1H3,(H,15,16)
• InChIKey: YVZCJKLNGYPXHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7177985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88369554
• LogD (pH = 7.4): -2.4217134
• Log P: 0.77949655
• 摩尔折射率: 80.3621 cm^3
• 极化性: 26.30576 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -0.72
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6