3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(piperazin-1-yl)pyridazine

• ChemBase编号: 124992
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1(nc(cc1C)C)c1nnc(N2CCNCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(nn1)N1CCNCC1)C
• InChI: InChI=1S/C13H18N6/c1-10-9-11(2)19(17-10)13-4-3-12(15-16-13)18-7-5-14-6-8-18/h3-4,9,14H,5-8H2,1-2H3
• InChIKey: YJQSVAJDHQHMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(piperazin-1-yl)pyridazine
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-6-(piperazin-1-yl)pyridazine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(piperazin-1-yl)pyridazine

登记号

• PubChem SID: 162219345
• PubChem CID: 52897380

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0047927
• LogD (pH = 7.4): -0.43371844
• Log P: 0.953584
• 摩尔折射率: 77.6783 cm^3
• 极化性: 27.782845 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true