2-{[5-(5-chlorothiophen-2-yl)-4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase编号: 771748
• 分子式: C13H12ClN5O2S2
• 平均质量: 369.84968
• 单一同位素质量: 369.01209433
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1SCC(=O)O)c1sc(cc1)Cl
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cc(nn1C)C)c1ccc(s1)Cl
• InChI: InChI=1S/C13H12ClN5O2S2/c1-7-5-10(18(2)17-7)19-12(8-3-4-9(14)23-8)15-16-13(19)22-6-11(20)21/h3-5H,6H2,1-2H3,(H,20,21)
• InChIKey: ILEYFSOZURRWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(5-chlorothiophen-2-yl)-4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[5-(5-chlorothiophen-2-yl)-4-(2,5-dimethylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: {[5-(5-chloro-2-thienyl)-4-(1,3-dimethyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 4.2590485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0698245
• LogD (pH = 7.4): -0.6135435
• Log P: 2.0499394
• 摩尔折射率: 121.3914 cm^3
• 极化性: 34.469143 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 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: -3.31
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5