3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine

• ChemBase ID: 866301
• Molecular Formular: C18H18N4
• Molecular Mass: 290.36232
• Monoisotopic Mass: 290.1531466
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(C1)c1cnccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H18N4/c1-2-5-14(6-3-1)18-16(10-20-21-18)11-22-12-17(13-22)15-7-4-8-19-9-15/h1-10,17H,11-13H2,(H,20,21)
• InChIKey: JNXGDLFHEMFCNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine
• Synonyms: 3-{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]azetidin-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4754505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.076594755
• LogD (pH = 7.4): 1.7073499
• Log P: 2.535792
• Molar Refractivity: 88.3032 cm^3
• Polarizability: 34.930046 Å^3
• Polar Surface Area: 44.81 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: 1.78
• LOG S: -0.53
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4