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

• ChemBase编号: 819388
• 分子式: C13H10F3N5
• 平均质量: 293.2472096
• 单一同位素质量: 293.08883001
• SMILES: c1(n(nc(n1)C)c1cc(C(F)(F)F)ccc1)c1n[nH]cc1
• Canonical SMILES: Cc1nn(c(n1)c1n[nH]cc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3N5/c1-8-18-12(11-5-6-17-19-11)21(20-8)10-4-2-3-9(7-10)13(14,15)16/h2-7H,1H3,(H,17,19)
• InChIKey: LWBVPUDFUWMTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.504645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.460642
• LogD (pH = 7.4): 3.4606483
• Log P: 3.4606516
• 摩尔折射率: 82.6089 cm^3
• 极化性: 26.437963 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.46
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3