N-(4-fluoro-2-methylphenyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanamide

• ChemBase ID: 409552
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(C(=O)NC(C(=O)Nc2c(cc(cc2)F)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(C(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C18H23FN4O2/c1-5-8-23-13(4)15(10-20-23)18(25)21-12(3)17(24)22-16-7-6-14(19)9-11(16)2/h6-7,9-10,12H,5,8H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: LECWJGXHLSUKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)formamido]propanamide
• Synonyms: N-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.454472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6914423
• LogD (pH = 7.4): 2.691486
• Log P: 2.6914866
• Molar Refractivity: 107.4722 cm^3
• Polarizability: 34.974384 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -3.51
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6