1-[6-(3-methyl-1H-pyrazol-5-yl)pyridazin-3-yl]azepane

• ChemBase ID: 335540
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: c1([nH]nc(c1)C)c1nnc(N2CCCCCC2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)c1ccc(nn1)N1CCCCCC1
• InChI: InChI=1S/C14H19N5/c1-11-10-13(17-15-11)12-6-7-14(18-16-12)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9H2,1H3,(H,15,17)
• InChIKey: IRGRJLXWYRANDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3-methyl-1H-pyrazol-5-yl)pyridazin-3-yl]azepane
• IUPAC Traditional name: 1-[6-(5-methyl-2H-pyrazol-3-yl)pyridazin-3-yl]azepane
• Synonyms: 1-[6-(3-methyl-1H-pyrazol-5-yl)pyridazin-3-yl]azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.100717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1595953
• LogD (pH = 7.4): 2.1618335
• Log P: 2.1618705
• Molar Refractivity: 78.1701 cm^3
• Polarizability: 29.52743 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -2.89
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2