3-(4-methoxyphenyl)-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase ID: 447002
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC1c1cccc(c1)OC
• InChI: InChI=1S/C21H21N3O3/c1-26-16-8-6-14(7-9-16)18-13-19(23-22-18)21(25)24-11-10-20(24)15-4-3-5-17(12-15)27-2/h3-9,12-13,20H,10-11H2,1-2H3,(H,22,23)
• InChIKey: YLJROUHNTNDDBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC Traditional name: 3-(4-methoxyphenyl)-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyrazole
• Synonyms: 3-(4-methoxyphenyl)-5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4218645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8857596
• LogD (pH = 7.4): 2.8818219
• Log P: 2.8858316
• Molar Refractivity: 103.3645 cm^3
• Polarizability: 40.34401 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.14
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5