2-{[6-(4-methoxy-3-methylphenyl)pyridazin-3-yl](methyl)amino}ethan-1-ol

• ChemBase编号: 495138
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1nc(c2cc(c(cc2)OC)C)ccc1N(CCO)C
• Canonical SMILES: OCCN(c1ccc(nn1)c1ccc(c(c1)C)OC)C
• InChI: InChI=1S/C15H19N3O2/c1-11-10-12(4-6-14(11)20-3)13-5-7-15(17-16-13)18(2)8-9-19/h4-7,10,19H,8-9H2,1-3H3
• InChIKey: YJKGMUZXGXSHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(4-methoxy-3-methylphenyl)pyridazin-3-yl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(4-methoxy-3-methylphenyl)pyridazin-3-yl](methyl)amino}ethanol
• 别名: 2-[[6-(4-methoxy-3-methylphenyl)pyridazin-3-yl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1704257
• LogD (pH = 7.4): 2.176945
• Log P: 2.1770287
• 摩尔折射率: 81.0674 cm^3
• 极化性: 31.05786 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.65
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5