4-[6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]thiomorpholine

• ChemBase编号: 501955
• 分子式: C15H16FN3S
• 平均质量: 289.3710432
• 单一同位素质量: 289.10489675
• SMILES: n1nc(c2c(ccc(c2)F)C)ccc1N1CCSCC1
• Canonical SMILES: Fc1ccc(c(c1)c1ccc(nn1)N1CCSCC1)C
• InChI: InChI=1S/C15H16FN3S/c1-11-2-3-12(16)10-13(11)14-4-5-15(18-17-14)19-6-8-20-9-7-19/h2-5,10H,6-9H2,1H3
• InChIKey: KXMHMVQULRICTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]thiomorpholine
• IUPAC传统名: 4-[6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]thiomorpholine
• 别名: 4-[6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5240018
• LogD (pH = 7.4): 3.5286036
• Log P: 3.5286627
• 摩尔折射率: 83.8884 cm^3
• 极化性: 31.742828 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.33
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2