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

• ChemBase ID: 457432
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C21H21N3O3/c1-26-17-7-5-6-15(12-17)18-10-11-23(18)21(25)16-13-22-24(14-16)19-8-3-4-9-20(19)27-2/h3-9,12-14,18H,10-11H2,1-2H3
• InChIKey: SBHQXZCNRFETIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.714384
• LogD (pH = 7.4): 2.714389
• Log P: 2.714389
• Molar Refractivity: 103.3971 cm^3
• Polarizability: 39.66696 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -4.04
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5