3-(2-chlorophenoxy)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azetidine

• ChemBase ID: 678472
• Molecular Formular: C16H13ClN4O2
• Molecular Mass: 328.75302
• Monoisotopic Mass: 328.07270336
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1OC1CN(C1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C16H13ClN4O2/c17-13-4-1-2-5-14(13)23-11-9-20(10-11)16(22)12-8-19-21-7-3-6-18-15(12)21/h1-8,11H,9-10H2
• InChIKey: VOIHGCAJVCRLDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxy)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azetidine
• IUPAC Traditional name: 3-(2-chlorophenoxy)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}azetidine
• Synonyms: 3-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.087298
• LogD (pH = 7.4): 2.0873015
• Log P: 2.0873015
• Molar Refractivity: 95.7036 cm^3
• Polarizability: 32.239265 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.4
• LOG S: -2.57
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3