1-(3-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}phenyl)ethan-1-one

• ChemBase编号: 481258
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: n1nc(NCCO)ccc1c1cc(C(=O)C)ccc1
• Canonical SMILES: OCCNc1ccc(nn1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H15N3O2/c1-10(19)11-3-2-4-12(9-11)13-5-6-14(17-16-13)15-7-8-18/h2-6,9,18H,7-8H2,1H3,(H,15,17)
• InChIKey: DZJJTKPDFBDKES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}phenyl)ethanone
• 别名: 1-(3-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.433544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.73600376
• LogD (pH = 7.4): 0.74356306
• Log P: 0.7436603
• 摩尔折射率: 75.731 cm^3
• 极化性: 28.667952 Å^3
• 极化表面积: 75.11 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: 2
• Log P: 0.59
• LOG S: -1.58
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5