3-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 842365
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(nc(on1)CCc1n[nH]c(c1C)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C14H16N6O/c1-8-4-5-12(19-16-8)14-15-13(21-20-14)7-6-11-9(2)10(3)17-18-11/h4-5H,6-7H2,1-3H3,(H,17,18)
• InChIKey: BMSLMIODVIFMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[2-(4,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• Acid pKa: 16.419416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6925937
• LogD (pH = 7.4): 1.6948842
• Log P: 1.6949135
• 摩尔折射率: 91.2292 cm^3
• 极化性: 29.191866 Å^3
• 极化表面积: 93.38 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: 1
• Log P: 1.9
• LOG S: -2.89
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4