4-cyclobutaneamido-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase ID: 582073
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1([nH]nc(c1)CNC(=O)c1ccc(NC(=O)C2CCC2)cc1)C1CC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H22N4O2/c24-18(20-11-16-10-17(23-22-16)12-4-5-12)14-6-8-15(9-7-14)21-19(25)13-2-1-3-13/h6-10,12-13H,1-5,11H2,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: KSADNLOZTXYTQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutaneamido-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-cyclobutaneamido-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]benzamide
• Synonyms: 4-[(cyclobutylcarbonyl)amino]-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.348014
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2429748
• LogD (pH = 7.4): 2.2430952
• Log P: 2.243097
• Molar Refractivity: 97.0172 cm^3
• Polarizability: 35.80369 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.87
• LOG S: -3.26
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6