N-[(3,5-difluoro-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 845046
• Molecular Formular: C18H23F2N3O2
• Molecular Mass: 351.3909264
• Monoisotopic Mass: 351.17583343
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1cc(c(c(c1)F)OC)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1cc(F)c(c(c1)F)OC)CC(C)C
• InChI: InChI=1S/C18H23F2N3O2/c1-5-23-16(9-13(22-23)6-11(2)3)18(24)21-10-12-7-14(19)17(25-4)15(20)8-12/h7-9,11H,5-6,10H2,1-4H3,(H,21,24)
• InChIKey: FWQTZDVORIUVDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-(3,5-difluoro-4-methoxybenzyl)-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.167849
• LogD (pH = 7.4): 3.1679296
• Log P: 3.1679308
• Molar Refractivity: 103.4392 cm^3
• Polarizability: 34.233303 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.37
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 7