N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 613234
• Molecular Formular: C16H17FN6O
• Molecular Mass: 328.3441832
• Monoisotopic Mass: 328.14478741
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)CCn1ncnc1)C
• Canonical SMILES: CN(C(=O)CCn1ncnc1)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN6O/c1-22(15(24)6-7-23-11-18-10-20-23)9-13-8-19-21-16(13)12-2-4-14(17)5-3-12/h2-5,8,10-11H,6-7,9H2,1H3,(H,19,21)
• InChIKey: GLYGUSSPBNELPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.587802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8082321
• LogD (pH = 7.4): 0.8085455
• Log P: 0.8085773
• Molar Refractivity: 100.0652 cm^3
• Polarizability: 33.680267 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.6
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6