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

• ChemBase ID: 336977
• Molecular Formular: C20H28FN3O
• Molecular Mass: 345.4542232
• Monoisotopic Mass: 345.22164075
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1ccc(F)cc1)CC(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccc(cc1)F)CC(C)C)C(C)C
• InChI: InChI=1S/C20H28FN3O/c1-6-24-19(11-18(22-24)15(4)5)20(25)23(12-14(2)3)13-16-7-9-17(21)10-8-16/h7-11,14-15H,6,12-13H2,1-5H3
• InChIKey: GBBIMOZZSFQHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.462209
• LogD (pH = 7.4): 4.462277
• Log P: 4.462278
• Molar Refractivity: 110.8254 cm^3
• Polarizability: 37.47545 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.29
• LOG S: -4.53
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7