5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-3-methyl-1H-pyrazole

• ChemBase ID: 727753
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(C(=O)N2CC(C2)Oc2c(OC)cccc2)[nH]nc(c1)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C15H17N3O3/c1-10-7-12(17-16-10)15(19)18-8-11(9-18)21-14-6-4-3-5-13(14)20-2/h3-7,11H,8-9H2,1-2H3,(H,16,17)
• InChIKey: MSVVABWWPFBBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.842888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0012314
• LogD (pH = 7.4): 0.9998867
• Log P: 1.001414
• Molar Refractivity: 77.8028 cm^3
• Polarizability: 29.357046 Å^3
• Polar Surface Area: 67.45 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: -0.1
• LOG S: -2.52
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4