N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 774390
• Molecular Formular: C29H26FN5O2
• Molecular Mass: 495.5474432
• Monoisotopic Mass: 495.20705332
• SMILES: c12n(nc(c1)C(=O)N(Cc1cnccc1)Cc1ccc(OCc3ccc(F)cc3)cc1)c(cc(n2)C)C
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1nn2c(c1)nc(cc2C)C)Cc1cccnc1
• InChI: InChI=1S/C29H26FN5O2/c1-20-14-21(2)35-28(32-20)15-27(33-35)29(36)34(18-24-4-3-13-31-16-24)17-22-7-11-26(12-8-22)37-19-23-5-9-25(30)10-6-23/h3-16H,17-19H2,1-2H3
• InChIKey: PMDOZLAMHJQFRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{4-[(4-fluorobenzyl)oxy]benzyl}-5,7-dimethyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5362697
• LogD (pH = 7.4): 4.6075153
• Log P: 4.6085243
• Molar Refractivity: 150.3751 cm^3
• Polarizability: 52.485413 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.25
• LOG S: -6.87
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 8