N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 791922
• Molecular Formular: C26H30FN3O3
• Molecular Mass: 451.5331032
• Monoisotopic Mass: 451.22712006
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C26H30FN3O3/c1-19-15-25(29(2)28-19)26(31)30(18-23-10-6-13-32-23)17-20-7-5-9-22(16-20)33-14-12-21-8-3-4-11-24(21)27/h3-5,7-9,11,15-16,23H,6,10,12-14,17-18H2,1-2H3
• InChIKey: IXLHZBLHMGOSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-2,5-dimethyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• Synonyms: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-1,3-dimethyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 47.647987 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8915777
• LogD (pH = 7.4): 3.8916953
• Log P: 3.8916967
• Molar Refractivity: 137.2167 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 0
• Log P: 4.52
• LOG S: -6.13