2-(5-{5-[(methylsulfanyl)methyl]furan-2-yl}-3-phenyl-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 533745
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: c1(nc(nn1CC(=O)O)c1ccccc1)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)c1nc(nn1CC(=O)O)c1ccccc1
• InChI: InChI=1S/C16H15N3O3S/c1-23-10-12-7-8-13(22-12)16-17-15(11-5-3-2-4-6-11)18-19(16)9-14(20)21/h2-8H,9-10H2,1H3,(H,20,21)
• InChIKey: DHCCYYVISDTFCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3318944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0196083
• LogD (pH = 7.4): 0.2600843
• Log P: 3.2146204
• 摩尔折射率: 120.6507 cm^3
• 极化性: 34.617085 Å^3
• 极化表面积: 81.15 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: 2.79
• LOG S: -3.59
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 6