3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine

• ChemBase编号: 5645
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: COc1nnc(cc1)N1CCN(CC1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(nn1)N1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3
• InChIKey: DDOAUTHWSCUHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine
• IUPAC传统名: 3-methoxy-6-[4-(3-methylphenyl)piperazin-1-yl]pyridazine
• 别名: 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE

登记号

• PubChem SID: 99444488; 160969072
• PubChem CID: 127504

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1629465
• LogD (pH = 7.4): 3.1667042
• Log P: 3.1667523
• 摩尔折射率: 86.873 cm^3
• 极化性: 31.340794 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.91
• LOG S: -2.77
• 溶解度: 4.88e-01 g/l

详细说明

DrugBank - DB08017

Drug information: experimental