3-{1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine

• ChemBase ID: 505136
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-25-16-6-2-4-13(8-16)17-9-18(22-21-17)19(24)23-11-15(12-23)14-5-3-7-20-10-14/h2-10,15H,11-12H2,1H3,(H,21,22)
• InChIKey: GECOZXWSCJMQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]azetidin-3-yl}pyridine
• Synonyms: 3-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.330791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5700161
• LogD (pH = 7.4): 1.6485741
• Log P: 1.6547177
• Molar Refractivity: 94.973 cm^3
• Polarizability: 36.93206 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -1.68
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4