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

• ChemBase ID: 552911
• Molecular Formular: C19H26FN3O
• Molecular Mass: 331.4276432
• Monoisotopic Mass: 331.20599069
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(nn1C)C(C)C)Cc1ccccc1F
• InChI: InChI=1S/C19H26FN3O/c1-5-6-11-23(13-15-9-7-8-10-16(15)20)19(24)18-12-17(14(2)3)21-22(18)4/h7-10,12,14H,5-6,11,13H2,1-4H3
• InChIKey: JOJIKXPRXVMLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1849923
• LogD (pH = 7.4): 4.185065
• Log P: 4.1850657
• Molar Refractivity: 106.2062 cm^3
• Polarizability: 35.63678 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: 2.94
• LOG S: -4.13
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7