3-[(2-fluorophenyl)formamido]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase ID: 824938
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCNC(=O)c1c(F)cccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)CCNC(=O)c1ccccc1F)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H27FN4O2/c1-13(2)25(12-17-14(3)23-24(5)15(17)4)19(26)10-11-22-20(27)16-8-6-7-9-18(16)21/h6-9,13H,10-12H2,1-5H3,(H,22,27)
• InChIKey: WJYJDUMVIYPGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• Synonyms: 2-fluoro-N-(3-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8002459
• LogD (pH = 7.4): 1.8022907
• Log P: 1.8023173
• Molar Refractivity: 115.0737 cm^3
• Polarizability: 38.63841 Å^3
• Polar Surface Area: 67.23 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: 1.71
• LOG S: -3.39
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7