4-(4-fluorophenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide

• ChemBase ID: 314202
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: n1(c(c(cn1)C(NC(=O)CCC(=O)c1ccc(cc1)F)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4O2/c1-14(18-13-24-26(15(18)2)20-5-3-4-12-23-20)25-21(28)11-10-19(27)16-6-8-17(22)9-7-16/h3-9,12-14H,10-11H2,1-2H3,(H,25,28)
• InChIKey: KFBOXNOZXATWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide
• IUPAC Traditional name: 4-(4-fluorophenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-4-oxobutanamide
• Synonyms: 4-(4-fluorophenyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.339956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7182777
• LogD (pH = 7.4): 2.7184029
• Log P: 2.7184045
• Molar Refractivity: 104.9888 cm^3
• Polarizability: 39.178207 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -5.15
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 7