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

• ChemBase ID: 565209
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N2C(CC2)c2cc(OC)ccc2)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-26-18-9-5-6-15(12-18)20-10-11-24(20)21(25)19-13-16(22-23-19)14-27-17-7-3-2-4-8-17/h2-9,12-13,20H,10-11,14H2,1H3,(H,22,23)
• InChIKey: JSOBVCGPFURCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.073858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9630668
• LogD (pH = 7.4): 2.9621825
• Log P: 2.9630792
• Molar Refractivity: 102.8409 cm^3
• Polarizability: 38.993347 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: 1.36
• LOG S: -3.01
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6