(2S)-2-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]formamido}-3-(1H-imidazol-4-yl)propanamide

• ChemBase ID: 714207
• Molecular Formular: C16H15FN6O2
• Molecular Mass: 342.3277032
• Monoisotopic Mass: 342.12405197
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N[C@H](C(=O)N)Cc1nc[nH]c1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)F)N[C@H](C(=O)N)Cc1nc[nH]c1
• InChI: InChI=1S/C16H15FN6O2/c17-10-3-1-9(2-4-10)12-6-14(23-22-12)16(25)21-13(15(18)24)5-11-7-19-8-20-11/h1-4,6-8,13H,5H2,(H2,18,24)(H,19,20)(H,21,25)(H,22,23)/t13-/m0/s1
• InChIKey: XSQOBQSLJHOZLC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]formamido}-3-(1H-imidazol-4-yl)propanamide
• IUPAC Traditional name: (2S)-2-{[5-(4-fluorophenyl)-2H-pyrazol-3-yl]formamido}-3-(1H-imidazol-4-yl)propanamide
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-L-histidinamide

CALCULATED PROPERTIES

JChem

• Polarizability: 33.77565 Å^3
• Polar Surface Area: 129.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.420874
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.5273671
• LogD (pH = 7.4): 0.20071496
• Log P: 0.25500962
• Molar Refractivity: 87.9753 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 129.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 4
• Log P: -0.78
• LOG S: -2.34