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

• ChemBase编号: 669972
• 分子式: C15H12F3N5O2S
• 平均质量: 383.3482896
• 单一同位素质量: 383.06638031
• SMILES: c1(n(c(nn1)SCC(=O)O)c1c(C(F)(F)F)cccc1)c1c(nc[nH]1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)c1[nH]cnc1C
• InChI: InChI=1S/C15H12F3N5O2S/c1-8-12(20-7-19-8)13-21-22-14(26-6-11(24)25)23(13)10-5-3-2-4-9(10)15(16,17)18/h2-5,7H,6H2,1H3,(H,19,20)(H,24,25)
• InChIKey: JMPBPLKNTYEYIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0625114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74089444
• LogD (pH = 7.4): -0.78301
• Log P: 0.9337481
• 摩尔折射率: 111.1861 cm^3
• 极化性: 33.834198 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: 4.28
• LOG S: -5.25
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5