3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(2-methoxyphenyl)pyridazine

• ChemBase编号: 550591
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c1(c([nH]nc1C)C)c1nnc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16N4O/c1-10-16(11(2)18-17-10)14-9-8-13(19-20-14)12-6-4-5-7-15(12)21-3/h4-9H,1-3H3,(H,17,18)
• InChIKey: KUQBKCVUMRISAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(2-methoxyphenyl)pyridazine
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(2-methoxyphenyl)pyridazine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(2-methoxyphenyl)pyridazine

理论计算性质

JChem

• Acid pKa: 14.043065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3180115
• LogD (pH = 7.4): 2.3193815
• Log P: 2.319399
• 摩尔折射率: 83.1846 cm^3
• 极化性: 33.364986 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.81
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3