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

• ChemBase ID: 573971
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(cn(nc1)CC)CN(C(=O)CCNC(=O)c1ccc(cc1)F)CC
• Canonical SMILES: CCN(C(=O)CCNC(=O)c1ccc(cc1)F)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H23FN4O2/c1-3-22(12-14-11-21-23(4-2)13-14)17(24)9-10-20-18(25)15-5-7-16(19)8-6-15/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,20,25)
• InChIKey: ISJZTTZBJNOVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC Traditional name: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)formamido]propanamide
• Synonyms: N-(3-{ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}-3-oxopropyl)-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4115433
• LogD (pH = 7.4): 1.4116178
• Log P: 1.4116187
• Molar Refractivity: 105.6623 cm^3
• Polarizability: 35.12406 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.35
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8