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

• ChemBase编号: 331832
• 分子式: C14H12F3N5O
• 平均质量: 323.2731896
• 单一同位素质量: 323.09939469
• SMILES: c1(c2n(ncn2)Cc2ccc(cc2)OC)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1)Cn1ncnc1c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5O/c1-23-10-4-2-9(3-5-10)7-22-13(18-8-19-22)11-6-12(21-20-11)14(15,16)17/h2-6,8H,7H2,1H3,(H,20,21)
• InChIKey: WOKJUJDFHNNJTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.120015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7939184
• LogD (pH = 7.4): 2.786047
• Log P: 2.7940423
• 摩尔折射率: 99.4795 cm^3
• 极化性: 28.372303 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.8
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5