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

• ChemBase ID: 513775
• Molecular Formular: C16H17FN6O
• Molecular Mass: 328.3441832
• Monoisotopic Mass: 328.14478741
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)CCn1ncnc1
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)CCn1cncn1
• InChI: InChI=1S/C16H17FN6O/c1-12-8-19-23(9-13-3-2-4-14(17)7-13)16(12)21-15(24)5-6-22-11-18-10-20-22/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,21,24)
• InChIKey: VDLDEMDEKNCMML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.761328
• LogD (pH = 7.4): 1.7616278
• Log P: 1.7616317
• Molar Refractivity: 111.2237 cm^3
• Polarizability: 32.22708 Å^3
• Polar Surface Area: 77.63 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: 1.0
• LOG S: -2.45
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6