3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyridazine

• ChemBase编号: 723382
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(c([nH]nc1C)C)c1nnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1c(C)n[nH]c1C
• InChI: InChI=1S/C14H20N6/c1-10-14(11(2)16-15-10)12-4-5-13(18-17-12)20-8-6-19(3)7-9-20/h4-5H,6-9H2,1-3H3,(H,15,16)
• InChIKey: GGZGWIQDQDIYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyridazine
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyridazine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyridazine

理论计算性质

JChem

• Acid pKa: 14.268008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85095394
• LogD (pH = 7.4): 0.7186532
• Log P: 0.99361557
• 摩尔折射率: 82.7494 cm^3
• 极化性: 30.978992 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.94
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2