N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 382727
• Molecular Formular: C19H26FN3O2
• Molecular Mass: 347.4270432
• Monoisotopic Mass: 347.20090531
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1ccc(F)cc1)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cc(nn1C)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-14(2)17-12-18(22(3)21-17)19(24)23(10-5-11-25-4)13-15-6-8-16(20)9-7-15/h6-9,12,14H,5,10-11,13H2,1-4H3
• InChIKey: MRVKIKIPZYEGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-5-isopropyl-N-(3-methoxypropyl)-2-methylpyrazole-3-carboxamide
• Synonyms: N-(4-fluorobenzyl)-3-isopropyl-N-(3-methoxypropyl)-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8740776
• LogD (pH = 7.4): 2.87415
• Log P: 2.874151
• Molar Refractivity: 108.2415 cm^3
• Polarizability: 36.349457 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -3.08
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8