2-(4-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}phenyl)-2-methylpropanenitrile

• ChemBase编号: 720367
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1nc(c2ccc(C(C#N)(C)C)cc2)ccc1N(CCO)C
• Canonical SMILES: OCCN(c1ccc(nn1)c1ccc(cc1)C(C#N)(C)C)C
• InChI: InChI=1S/C17H20N4O/c1-17(2,12-18)14-6-4-13(5-7-14)15-8-9-16(20-19-15)21(3)10-11-22/h4-9,22H,10-11H2,1-3H3
• InChIKey: QXJCREVCWWMONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}phenyl)-2-methylpropanenitrile
• IUPAC传统名: 2-(4-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}phenyl)-2-methylpropanenitrile
• 别名: 2-(4-{6-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-yl}phenyl)-2-methylpropanenitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.8

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.577092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6100798
• LogD (pH = 7.4): 2.6159015
• Log P: 2.6159763
• 摩尔折射率: 88.9254 cm^3
• 极化性: 33.98776 Å^3
• 极化表面积: 73.04 Å^2