N-(3-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}phenyl)acetamide

• ChemBase编号: 519265
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1nc(NCCO)ccc1c1cc(NC(=O)C)ccc1
• Canonical SMILES: OCCNc1ccc(nn1)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C14H16N4O2/c1-10(20)16-12-4-2-3-11(9-12)13-5-6-14(18-17-13)15-7-8-19/h2-6,9,19H,7-8H2,1H3,(H,15,18)(H,16,20)
• InChIKey: VDGXVSHZAPAADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}phenyl)acetamide
• IUPAC传统名: N-(3-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}phenyl)acetamide
• 别名: N-(3-{6-[(2-hydroxyethyl)amino]pyridazin-3-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.099188
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.41612732
• LogD (pH = 7.4): 0.4236266
• Log P: 0.42372313
• 摩尔折射率: 80.1912 cm^3
• 极化性: 29.809439 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 0.83
• LOG S: -1.89
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5