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

• ChemBase ID: 360033
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: n1(C2CN(Cc3c(n[nH]c3)c3ccc(cc3)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]cc1CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C19H23N5/c1-13-4-6-16(7-5-13)19-17(9-20-21-19)10-23-11-18(12-23)24-15(3)8-14(2)22-24/h4-9,18H,10-12H2,1-3H3,(H,20,21)
• InChIKey: QHUGMBMTNCAIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7584782
• LogD (pH = 7.4): 3.0839965
• Log P: 3.2140782
• Molar Refractivity: 108.5283 cm^3
• Polarizability: 37.887676 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.02
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4