2-[1-(3,5-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 682948
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2nnc(o2)C)n(nc(n1)CC(C)C)c1cc(cc(c1)C)C
• Canonical SMILES: CC(Cc1nc(n(n1)c1cc(C)cc(c1)C)c1nnc(o1)C)C
• InChI: InChI=1S/C17H21N5O/c1-10(2)6-15-18-16(17-20-19-13(5)23-17)22(21-15)14-8-11(3)7-12(4)9-14/h7-10H,6H2,1-5H3
• InChIKey: PCIONAKZMOPUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,5-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-[2-(3,5-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-methyl-1,3,4-oxadiazole
• 别名: 2-[1-(3,5-dimethylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7856808
• LogD (pH = 7.4): 3.785681
• Log P: 3.785681
• 摩尔折射率: 112.5104 cm^3
• 极化性: 33.83173 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.41
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4