N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase ID: 611059
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: n1(nc(cc1C)C)CC(NC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: O=C(NC(Cn1nc(cc1C)C)C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H25FN4O2/c1-12-5-6-16(20)17(9-12)22-19(26)8-7-18(25)21-14(3)11-24-15(4)10-13(2)23-24/h5-6,9-10,14H,7-8,11H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: XRADGFQAZDXFLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-N'-(2-fluoro-5-methylphenyl)succinamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-(2-fluoro-5-methylphenyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.082801
• LogD (pH = 7.4): 2.0857143
• Log P: 2.0857632
• Molar Refractivity: 110.9432 cm^3
• Polarizability: 37.010117 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.21
• LOG S: -3.71
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 7