2-{[6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]amino}ethan-1-ol

• ChemBase编号: 492771
• 分子式: C13H14FN3O
• 平均质量: 247.2681632
• 单一同位素质量: 247.1120903
• SMILES: n1nc(NCCO)ccc1c1c(ccc(c1)F)C
• Canonical SMILES: OCCNc1ccc(nn1)c1cc(F)ccc1C
• InChI: InChI=1S/C13H14FN3O/c1-9-2-3-10(14)8-11(9)12-4-5-13(17-16-12)15-6-7-18/h2-5,8,18H,6-7H2,1H3,(H,15,17)
• InChIKey: XDBHEZMHTXTFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]amino}ethanol
• 别名: 2-{[6-(5-fluoro-2-methylphenyl)pyridazin-3-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.583515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8350649
• LogD (pH = 7.4): 1.8420464
• Log P: 1.8421361
• 摩尔折射率: 70.5858 cm^3
• 极化性: 26.347445 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.4
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4