3-(4-methanesulfonylphenyl)-6-(2-methyl-1H-imidazol-1-yl)pyridazine

• ChemBase编号: 693914
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: n1(c(ncc1)C)c1nnc(c2ccc(S(=O)(=O)C)cc2)cc1
• Canonical SMILES: Cc1nccn1c1ccc(nn1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H14N4O2S/c1-11-16-9-10-19(11)15-8-7-14(17-18-15)12-3-5-13(6-4-12)22(2,20)21/h3-10H,1-2H3
• InChIKey: KUQOZDWLFKYOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methanesulfonylphenyl)-6-(2-methyl-1H-imidazol-1-yl)pyridazine
• IUPAC传统名: 3-(4-methanesulfonylphenyl)-6-(2-methylimidazol-1-yl)pyridazine
• 别名: 3-(2-methyl-1H-imidazol-1-yl)-6-[4-(methylsulfonyl)phenyl]pyridazine

理论计算性质

JChem

• Acid pKa: 19.6845
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2174953
• LogD (pH = 7.4): 1.029731
• Log P: 1.1298745
• 摩尔折射率: 95.2348 cm^3
• 极化性: 33.65353 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -2.87
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 3