3-methyl-1-[(3-methylphenyl)methyl]-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole

• ChemBase编号: 856162
• 分子式: C15H17F4N3O
• 平均质量: 331.3085928
• 单一同位素质量: 331.13077506
• SMILES: n1(c(nc(n1)C)COCC(C(F)F)(F)F)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(nc1COCC(C(F)F)(F)F)C
• InChI: InChI=1S/C15H17F4N3O/c1-10-4-3-5-12(6-10)7-22-13(20-11(2)21-22)8-23-9-15(18,19)14(16)17/h3-6,14H,7-9H2,1-2H3
• InChIKey: UCAXNQMTSOXQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-1,2,4-triazole
• 别名: 3-methyl-1-(3-methylbenzyl)-5-[(2,2,3,3-tetrafluoropropoxy)methyl]-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): 3.4554102
• LogD (pH = 7.4): 3.4554293
• Log P: 3.4554296
• 摩尔折射率: 88.5362 cm^3
• 极化性: 28.328083 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.39
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7