1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 864877
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1(C2CN(C2)Cc2cn(nc2)c2c(OC)cccc2)nc(cc1C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O/c1-14-8-15(2)24(21-14)17-12-22(13-17)10-16-9-20-23(11-16)18-6-4-5-7-19(18)25-3/h4-9,11,17H,10,12-13H2,1-3H3
• InChIKey: WYACYPZHEGEHFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}azetidin-3-yl)-3,5-dimethylpyrazole
• Synonyms: 1-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4820927
• LogD (pH = 7.4): 2.2627318
• Log P: 2.2915444
• Molar Refractivity: 109.8604 cm^3
• Polarizability: 37.935482 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -2.96
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5