3-{5-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 660337
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(c2nc(no2)c2nnccc2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)c1onc(n1)c1cccnn1)C)C
• InChI: InChI=1S/C14H16N6O/c1-9(2)7-10-8-12(20(3)18-10)14-16-13(19-21-14)11-5-4-6-15-17-11/h4-6,8-9H,7H2,1-3H3
• InChIKey: ATOBSMHKHDCGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-[5-(3-isobutyl-1-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0142245
• LogD (pH = 7.4): 2.0142667
• Log P: 2.0142672
• 摩尔折射率: 111.6701 cm^3
• 极化性: 30.100346 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.74
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4