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

• ChemBase编号: 646889
• 分子式: C14H10F3N5O2S
• 平均质量: 369.3217096
• 单一同位素质量: 369.05073025
• SMILES: n1(c(nnc1SCC(=O)O)c1[nH]ncc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)C(F)(F)F)c1[nH]ncc1
• InChI: InChI=1S/C14H10F3N5O2S/c15-14(16,17)8-2-1-3-9(6-8)22-12(10-4-5-18-19-10)20-21-13(22)25-7-11(23)24/h1-6H,7H2,(H,18,19)(H,23,24)
• InChIKey: SEWPTJRPXLKORE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.939531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81208426
• LogD (pH = 7.4): -0.8136602
• Log P: 2.381879
• 摩尔折射率: 107.3272 cm^3
• 极化性: 32.085922 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: 2.19
• LOG S: -3.37
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5