2-[(6-{4-[1-(dimethylamino)ethyl]phenyl}pyridazin-3-yl)amino]ethan-1-ol

• ChemBase编号: 596944
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1nc(NCCO)ccc1c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: OCCNc1ccc(nn1)c1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C16H22N4O/c1-12(20(2)3)13-4-6-14(7-5-13)15-8-9-16(19-18-15)17-10-11-21/h4-9,12,21H,10-11H2,1-3H3,(H,17,19)
• InChIKey: GLGYQGOSNPVAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.583792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6795741
• LogD (pH = 7.4): -0.09396971
• Log P: 1.5439845
• 摩尔折射率: 88.2897 cm^3
• 极化性: 33.849213 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.35
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6