3-[3-(1-methoxyethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyridazine

• ChemBase编号: 590156
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1nc(c2cc(C(OC)C)ccc2)ccc1N1CCN(CC1)C
• Canonical SMILES: COC(c1cccc(c1)c1ccc(nn1)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H24N4O/c1-14(23-3)15-5-4-6-16(13-15)17-7-8-18(20-19-17)22-11-9-21(2)10-12-22/h4-8,13-14H,9-12H2,1-3H3
• InChIKey: QACLWYRMMKPCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-methoxyethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyridazine
• IUPAC传统名: 3-[3-(1-methoxyethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyridazine
• 别名: 3-[3-(1-methoxyethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7883495
• LogD (pH = 7.4): 2.366665
• Log P: 2.650852
• 摩尔折射率: 95.3067 cm^3
• 极化性: 36.876144 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.97
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4