N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 694577
• Molecular Formular: C27H27FN4O2
• Molecular Mass: 458.5272832
• Monoisotopic Mass: 458.21180434
• SMILES: c1(n(nc(c1)C)C)C(=O)N(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1cc(nn1C)C)Cc1ccncc1
• InChI: InChI=1S/C27H27FN4O2/c1-20-16-26(31(2)30-20)27(33)32(18-22-10-13-29-14-11-22)19-23-4-3-5-25(17-23)34-15-12-21-6-8-24(28)9-7-21/h3-11,13-14,16-17H,12,15,18-19H2,1-2H3
• InChIKey: SUUPFMUIXVUUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
• Synonyms: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-1,3-dimethyl-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8701928
• LogD (pH = 7.4): 3.9782875
• Log P: 3.9799085
• Molar Refractivity: 141.4177 cm^3
• Polarizability: 48.994167 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.44
• LOG S: -6.36
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9