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

• ChemBase编号: 449386
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1(nc(c(c1C)C)C)Cc1nc(no1)c1nnccc1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H14N6O/c1-8-9(2)17-19(10(8)3)7-12-15-13(18-20-12)11-5-4-6-14-16-11/h4-6H,7H2,1-3H3
• InChIKey: ZIWMMOATRDPGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(trimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(trimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-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): 1.256436
• LogD (pH = 7.4): 1.258687
• Log P: 1.2587157
• 摩尔折射率: 97.045 cm^3
• 极化性: 27.431557 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: 1.7
• LOG S: -2.62
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3