3-(3-{1-[(4-methanesulfonylphenyl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine

• ChemBase编号: 529686
• 分子式: C22H20N4O2S
• 平均质量: 404.4848
• 单一同位素质量: 404.1306969
• SMILES: S(=O)(=O)(c1ccc(Cn2nc(cc2)c2cc(c3nnc(cc3)C)ccc2)cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C22H20N4O2S/c1-16-6-11-21(24-23-16)18-4-3-5-19(14-18)22-12-13-26(25-22)15-17-7-9-20(10-8-17)29(2,27)28/h3-14H,15H2,1-2H3
• InChIKey: JPYNBWLOFCSSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[(4-methanesulfonylphenyl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine
• IUPAC传统名: 3-(3-{1-[(4-methanesulfonylphenyl)methyl]pyrazol-3-yl}phenyl)-6-methylpyridazine
• 别名: 3-methyl-6-(3-{1-[4-(methylsulfonyl)benzyl]-1H-pyrazol-3-yl}phenyl)pyridazine

理论计算性质

JChem

• Acid pKa: 19.703594
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9643645
• LogD (pH = 7.4): 2.9659464
• Log P: 2.9659667
• 摩尔折射率: 125.4039 cm^3
• 极化性: 46.377094 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.03
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5