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

• ChemBase编号: 635392
• 分子式: C16H15F2N5O2S
• 平均质量: 379.3844064
• 单一同位素质量: 379.09145219
• SMILES: n1(c(nnc1SCC(=O)O)Cc1c([nH]nc1C)C)c1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1F)F)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H15F2N5O2S/c1-8-11(9(2)20-19-8)6-14-21-22-16(26-7-15(24)25)23(14)13-4-3-10(17)5-12(13)18/h3-5H,6-7H2,1-2H3,(H,19,20)(H,24,25)
• InChIKey: QFZIUZZYBGBJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,4-difluorophenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC传统名: {[4-(2,4-difluorophenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• 别名: ({4-(2,4-difluorophenyl)-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: 3.7264292
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10201662
• LogD (pH = 7.4): -1.2532831
• Log P: 1.4560139
• 摩尔折射率: 105.711 cm^3
• 极化性: 34.99225 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: 3.44
• LOG S: -4.51
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6