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

• ChemBase ID: 664586
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1(C2CN(C2)Cc2c(n3nccc3)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CC(C1)n1nc(cc1C)C)n1cccn1
• InChI: InChI=1S/C19H23N5O/c1-14-9-15(2)24(21-14)17-12-22(13-17)11-16-10-18(25-3)5-6-19(16)23-8-4-7-20-23/h4-10,17H,11-13H2,1-3H3
• InChIKey: DULPBJWHYIFHEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.97902757
• LogD (pH = 7.4): 2.195678
• Log P: 2.2915444
• Molar Refractivity: 109.8604 cm^3
• Polarizability: 37.92886 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: 2.26
• LOG S: -2.58
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5