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

• ChemBase编号: 492103
• 分子式: C16H15F3N4O
• 平均质量: 336.3117096
• 单一同位素质量: 336.11979578
• SMILES: c1(n(nc(n1)C)c1ccc(C(F)(F)F)cc1)Cc1c(onc1C)C
• Canonical SMILES: Cc1nc(n(n1)c1ccc(cc1)C(F)(F)F)Cc1c(C)noc1C
• InChI: InChI=1S/C16H15F3N4O/c1-9-14(10(2)24-22-9)8-15-20-11(3)21-23(15)13-6-4-12(5-7-13)16(17,18)19/h4-7H,8H2,1-3H3
• InChIKey: QQNSNWOKVKDVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-3-methyl-1-[4-(trifluoromethyl)phenyl]-1H-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): 3.5494573
• LogD (pH = 7.4): 3.5496342
• Log P: 3.5496364
• 摩尔折射率: 84.5377 cm^3
• 极化性: 30.27087 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.18
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4