2-{[5-(3-methylthiophen-2-yl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 422701
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1(n(c(nn1)SCC(=O)O)C(c1ccccc1)C)c1c(ccs1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1sccc1C
• InChI: InChI=1S/C17H17N3O2S2/c1-11-8-9-23-15(11)16-18-19-17(24-10-14(21)22)20(16)12(2)13-6-4-3-5-7-13/h3-9,12H,10H2,1-2H3,(H,21,22)
• InChIKey: LIWLNERGRUTSGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-methylthiophen-2-yl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(3-methylthiophen-2-yl)-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(3-methyl-2-thienyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 4.596484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0997624
• LogD (pH = 7.4): 1.3239824
• Log P: 4.0535045
• 摩尔折射率: 108.6542 cm^3
• 极化性: 37.431664 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 4.69
• LOG S: -5.43
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6