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

• ChemBase编号: 569301
• 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)c1c[nH]nc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1C(F)(F)F)c1c[nH]nc1
• InChI: InChI=1S/C14H10F3N5O2S/c15-14(16,17)9-3-1-2-4-10(9)22-12(8-5-18-19-6-8)20-21-13(22)25-7-11(23)24/h1-6H,7H2,(H,18,19)(H,23,24)
• InChIKey: FVAHYSMTEKJIMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9578051
• LogD (pH = 7.4): -0.6945515
• Log P: 2.4618778
• 摩尔折射率: 107.4497 cm^3
• 极化性: 32.0956 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: 1.98
• LOG S: -3.19
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5