3-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine

• ChemBase ID: 452367
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H19N5O/c1-13-7-8-19(22-21-13)16-5-4-6-17(11-16)20-9-10-25(23-20)12-18-14(2)24-26-15(18)3/h4-11H,12H2,1-3H3
• InChIKey: UWDWNNHWIOCKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine
• IUPAC Traditional name: 3-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-3-yl}phenyl)-6-methylpyridazine
• Synonyms: 3-(3-{1-[(3,5-dimethyl-4-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8194857
• LogD (pH = 7.4): 2.8211143
• Log P: 2.821135
• Molar Refractivity: 112.5835 cm^3
• Polarizability: 39.905716 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.65
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4