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

• ChemBase ID: 735807
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C20H19N3O2/c1-25-17-4-2-3-16(13-17)19-10-12-23(19)20(24)15-7-5-14(6-8-15)18-9-11-21-22-18/h2-9,11,13,19H,10,12H2,1H3,(H,21,22)
• InChIKey: ZYMKPWFMZXFLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.1233532
• LogD (pH = 7.4): 3.1234996
• Log P: 3.1235015
• Molar Refractivity: 97.0238 cm^3
• Polarizability: 37.83131 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.758947
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.78
• LOG S: -3.15
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3