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

• ChemBase编号: 829498
• 分子式: C16H16F3N5
• 平均质量: 335.3269496
• 单一同位素质量: 335.1357802
• SMILES: n1(nc(c(c1C)C)C)Cc1n(c2cc(C(F)(F)F)ccc2)cnn1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1nncn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N5/c1-10-11(2)22-24(12(10)3)8-15-21-20-9-23(15)14-6-4-5-13(7-14)16(17,18)19/h4-7,9H,8H2,1-3H3
• InChIKey: TWHAQUWTMOCVLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7211647
• LogD (pH = 7.4): 2.723628
• Log P: 2.7236598
• 摩尔折射率: 107.8217 cm^3
• 极化性: 31.045357 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.47
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3