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

• ChemBase ID: 723382
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyridazine
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(4-methylpiperazin-1-yl)pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268008
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85095394
• LogD (pH = 7.4): 0.7186532
• Log P: 0.99361557
• Molar Refractivity: 82.7494 cm^3
• Polarizability: 30.978992 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -0.94
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 2