N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 700443
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C25H27N3O2/c29-25(24-15-23(26-27-24)20-7-2-1-3-8-20)28(21-11-12-21)16-18-9-13-22(14-10-18)30-17-19-5-4-6-19/h1-3,7-10,13-15,19,21H,4-6,11-12,16-17H2,(H,26,27)
• InChIKey: UNUNBYBINMMLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-5-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-3-phenyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.367996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7859354
• LogD (pH = 7.4): 4.7814755
• Log P: 4.786011
• Molar Refractivity: 118.0889 cm^3
• Polarizability: 46.330387 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.43
• LOG S: -6.79
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8