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

• ChemBase编号: 739737
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: n1(c(nc(n1)C)Cc1onc(c1)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1Cc1onc(c1)C)C)C
• InChI: InChI=1S/C16H18N4O/c1-10-5-6-11(2)15(7-10)20-16(17-13(4)18-20)9-14-8-12(3)19-21-14/h5-8H,9H2,1-4H3
• InChIKey: KNQLXDGNDZYSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylphenyl)-3-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,5-dimethylphenyl)-3-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazole
• 别名: 1-(2,5-dimethylphenyl)-3-methyl-5-[(3-methylisoxazol-5-yl)methyl]-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• LOG S: -3.86
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.05

JChem

• 摩尔折射率: 83.3742 cm^3
• 极化性: 30.908524 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3899417
• LogD (pH = 7.4): 3.3900278
• Log P: 3.390029