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

• ChemBase编号: 682995
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: c1(nc(n(n1)CC(=O)O)CCSCC)c1oc(cc1)C
• Canonical SMILES: CCSCCc1nc(nn1CC(=O)O)c1ccc(o1)C
• InChI: InChI=1S/C13H17N3O3S/c1-3-20-7-6-11-14-13(10-5-4-9(2)19-10)15-16(11)8-12(17)18/h4-5H,3,6-8H2,1-2H3,(H,17,18)
• InChIKey: HRVMJBUPBWXFMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(ethylsulfanyl)ethyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(ethylsulfanyl)ethyl]-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[2-(ethylthio)ethyl]-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.4041796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0541232
• LogD (pH = 7.4): -0.71583813
• Log P: 2.1823356
• 摩尔折射率: 99.4915 cm^3
• 极化性: 29.761843 Å^3
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.77
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 7