5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-3-(2-methylpropyl)-1H-pyrazole

• ChemBase ID: 493608
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)[nH]nc(c1)CC(C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)9-14-11-16(20-19-14)18(22)21-8-7-17(21)13-5-4-6-15(10-13)23-3/h4-6,10-12,17H,7-9H2,1-3H3,(H,19,20)
• InChIKey: URKYFMIKWVILJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-3-(2-methylpropyl)-1H-pyrazole
• IUPAC Traditional name: 3-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-5-(2-methylpropyl)-2H-pyrazole
• Synonyms: 3-isobutyl-5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.744095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5737827
• LogD (pH = 7.4): 2.5720055
• Log P: 2.573921
• Molar Refractivity: 90.5051 cm^3
• Polarizability: 34.16674 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -2.9
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5