2-{3-[3-(6-methylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 519352
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1n(CC(=O)N2CCCCC2)ccc1c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1)Cn1ccc(n1)c1cccc(c1)c1ccc(nn1)C
• InChI: InChI=1S/C21H23N5O/c1-16-8-9-19(23-22-16)17-6-5-7-18(14-17)20-10-13-26(24-20)15-21(27)25-11-3-2-4-12-25/h5-10,13-14H,2-4,11-12,15H2,1H3
• InChIKey: QLZMLHXZYDOOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[3-(6-methylpyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{3-[3-(6-methylpyridazin-3-yl)phenyl]pyrazol-1-yl}-1-(piperidin-1-yl)ethanone
• Synonyms: 3-methyl-6-(3-{1-[2-oxo-2-(1-piperidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.368351
• LogD (pH = 7.4): 2.3699238
• Log P: 2.369944
• Molar Refractivity: 116.6299 cm^3
• Polarizability: 42.42682 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.0
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4