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

• ChemBase编号: 489125
• 分子式: C16H16ClN5O2S
• 平均质量: 377.84854
• 单一同位素质量: 377.07132346
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c([nH]nc1C)C)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)Cl)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16ClN5O2S/c1-9-13(10(2)19-18-9)7-14-20-21-16(25-8-15(23)24)22(14)12-5-3-4-11(17)6-12/h3-6H,7-8H2,1-2H3,(H,18,19)(H,23,24)
• InChIKey: JRNIXQWQLQOAFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.744612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4513979
• LogD (pH = 7.4): -0.925409
• Log P: 1.7814804
• 摩尔折射率: 110.083 cm^3
• 极化性: 37.41074 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 3.89
• LOG S: -4.88
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6