3-methyl-4-[5-(4-methyl-1,2,5-oxadiazol-3-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 694323
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1nonc1C
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1nonc1C)C(C)C
• InChI: InChI=1S/C14H16N6O/c1-8(2)13-16-14(12-10(4)18-21-19-12)20(17-13)11-5-6-15-7-9(11)3/h5-8H,1-4H3
• InChIKey: MLVOTCQAXGLDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[5-(4-methyl-1,2,5-oxadiazol-3-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 4-[3-isopropyl-5-(4-methyl-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 4-[3-isopropyl-5-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6892465
• LogD (pH = 7.4): 2.3061318
• Log P: 2.6740327
• 摩尔折射率: 89.9956 cm^3
• 极化性: 30.01056 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.51
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3