4-[5-(dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase编号: 418751
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1c(onc1C)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1c(C)noc1C)C
• InChI: InChI=1S/C14H15N5O/c1-8-7-12(5-6-15-8)19-14(16-11(4)17-19)13-9(2)18-20-10(13)3/h5-7H,1-4H3
• InChIKey: QDWOCVHOCNXLOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(dimethyl-1,2-oxazol-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine
• IUPAC传统名: 4-[5-(dimethyl-1,2-oxazol-4-yl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyridine
• 别名: 4-[5-(3,5-dimethylisoxazol-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19190761
• LogD (pH = 7.4): 1.0175177
• Log P: 1.6754955
• 摩尔折射率: 86.9376 cm^3
• 极化性: 28.94094 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.2
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 2