4-[6-(4-methanesulfonylphenyl)pyridazin-3-yl]thiomorpholine

• ChemBase编号: 564327
• 分子式: C15H17N3O2S2
• 平均质量: 335.44438
• 单一同位素质量: 335.0762188
• SMILES: S(=O)(=O)(c1ccc(c2nnc(N3CCSCC3)cc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C15H17N3O2S2/c1-22(19,20)13-4-2-12(3-5-13)14-6-7-15(17-16-14)18-8-10-21-11-9-18/h2-7H,8-11H2,1H3
• InChIKey: POFVIKAGGGIWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(4-methanesulfonylphenyl)pyridazin-3-yl]thiomorpholine
• IUPAC传统名: 4-[6-(4-methanesulfonylphenyl)pyridazin-3-yl]thiomorpholine
• 别名: 4-{6-[4-(methylsulfonyl)phenyl]pyridazin-3-yl}thiomorpholine

理论计算性质

JChem

• Acid pKa: 19.684517
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7083541
• LogD (pH = 7.4): 1.712791
• Log P: 1.7128478
• 摩尔折射率: 92.6344 cm^3
• 极化性: 36.307056 Å^3
• 极化表面积: 63.16 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: 0
• Log P: 0.06
• LOG S: -1.7
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3