3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]benzoic acid

• ChemBase编号: 313354
• 分子式: C15H15N3O2S
• 平均质量: 301.3635
• 单一同位素质量: 301.08849774
• SMILES: n1nc(c2cc(C(=O)O)ccc2)ccc1N1CCSCC1
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C15H15N3O2S/c19-15(20)12-3-1-2-11(10-12)13-4-5-14(17-16-13)18-6-8-21-9-7-18/h1-5,10H,6-9H2,(H,19,20)
• InChIKey: BELXEUHFNGMOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]benzoic acid
• IUPAC传统名: 3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]benzoic acid
• 别名: 3-(6-thiomorpholin-4-ylpyridazin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1065116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9682057
• LogD (pH = 7.4): -0.65649414
• Log P: 2.0644627
• 摩尔折射率: 85.887 cm^3
• 极化性: 32.65133 Å^3
• 极化表面积: 66.32 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: 1.75
• LOG S: -2.89
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3