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

• ChemBase ID: 717852
• Molecular Formular: C21H28FN3O
• Molecular Mass: 357.4649232
• Monoisotopic Mass: 357.22164075
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1ccc(F)cc1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cc(nn1C)C(C)C)C1CCCCC1
• InChI: InChI=1S/C21H28FN3O/c1-15(2)19-13-20(24(3)23-19)21(26)25(18-7-5-4-6-8-18)14-16-9-11-17(22)12-10-16/h9-13,15,18H,4-8,14H2,1-3H3
• InChIKey: QYIMNVDXITUDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.660364
• LogD (pH = 7.4): 4.660436
• Log P: 4.660437
• Molar Refractivity: 113.3468 cm^3
• Polarizability: 38.590096 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.41
• LOG S: -4.72
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5