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

• ChemBase编号: 649251
• 分子式: C15H14ClN5O2S
• 平均质量: 363.82196
• 单一同位素质量: 363.05567339
• SMILES: c1(n(c(nn1)SCC(=O)O)c1cc(Cl)ccc1)C(n1cncc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)Cl)C(n1ccnc1)C
• InChI: InChI=1S/C15H14ClN5O2S/c1-10(20-6-5-17-9-20)14-18-19-15(24-8-13(22)23)21(14)12-4-2-3-11(16)7-12/h2-7,9-10H,8H2,1H3,(H,22,23)
• InChIKey: VKVWHHPCEFZXKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.16
• LOG S: -4.16
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 103.7768 cm^3
• 极化性: 35.737377 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.7042792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4919821
• LogD (pH = 7.4): 0.7404966
• Log P: 1.5190915