3-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 603170
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-25-18-7-3-2-6-17(18)23-13-15(10-21-23)19(24)22-11-16(12-22)14-5-4-8-20-9-14/h2-10,13,16H,11-12H2,1H3
• InChIKey: PLZMDFMQVONWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]azetidin-3-yl}pyridine
• Synonyms: 3-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.398648
• LogD (pH = 7.4): 1.4820713
• Log P: 1.4832754
• Molar Refractivity: 95.0056 cm^3
• Polarizability: 36.25231 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -1.31
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4