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

• ChemBase编号: 549593
• 分子式: C16H15ClN4O3S
• 平均质量: 378.8333
• 单一同位素质量: 378.05533904
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c(onc1C)C)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1Cl)Cc1c(C)noc1C
• InChI: InChI=1S/C16H15ClN4O3S/c1-9-11(10(2)24-20-9)7-14-18-19-16(25-8-15(22)23)21(14)13-6-4-3-5-12(13)17/h3-6H,7-8H2,1-2H3,(H,22,23)
• InChIKey: ZTQOVXBHDPFWGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9204628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91845846
• LogD (pH = 7.4): -0.6949243
• Log P: 2.5120013
• 摩尔折射率: 107.8376 cm^3
• 极化性: 36.633087 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.96
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 6