3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole

• ChemBase ID: 354945
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: c1(C(=O)N2CC(C2)Oc2c(cccc2C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-7-6-8-16(2)21(15)28-19-12-25(13-19)22(26)20-11-17(23-24-20)14-27-18-9-4-3-5-10-18/h3-11,19H,12-14H2,1-2H3,(H,23,24)
• InChIKey: AAYBEOVWGDVUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole
• IUPAC Traditional name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole
• Synonyms: 3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}-5-(phenoxymethyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.007198
• LogD (pH = 7.4): 4.006323
• Log P: 4.0072103
• Molar Refractivity: 107.5343 cm^3
• Polarizability: 40.686848 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.75
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6