3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase编号: 570504
• 分子式: C13H10F3N5
• 平均质量: 293.2472096
• 单一同位素质量: 293.08883001
• SMILES: c1(nc(n[nH]1)c1cc(c2n(ncc2)C)ccc1)C(F)(F)F
• Canonical SMILES: Cn1nccc1c1cccc(c1)c1n[nH]c(n1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N5/c1-21-10(5-6-17-21)8-3-2-4-9(7-8)11-18-12(20-19-11)13(14,15)16/h2-7H,1H3,(H,18,19,20)
• InChIKey: GFAMHEXELYYHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[3-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole
• 别名: 3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-5-(trifluoromethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Log P: 3.1409297
• 摩尔折射率: 93.6986 cm^3
• 极化性: 27.060635 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.925532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1252658
• LogD (pH = 7.4): 2.5758216

Provided by Chembridge

• Log P: 2.58
• LOG S: -3.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1