N-(2-fluorophenyl)-3-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase ID: 822516
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCC(=O)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CCNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H18FN5O2/c1-24-10-4-7-16(24)14-11-15(23-22-14)18(26)20-9-8-17(25)21-13-6-3-2-5-12(13)19/h2-7,10-11H,8-9H2,1H3,(H,20,26)(H,21,25)(H,22,23)
• InChIKey: NMMLHFUPABQYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]formamido}propanamide
• Synonyms: N-{3-[(2-fluorophenyl)amino]-3-oxopropyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.376046
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8203167
• LogD (pH = 7.4): 1.8159312
• Log P: 1.8203841
• Molar Refractivity: 97.1729 cm^3
• Polarizability: 36.380737 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.71
• LOG S: -4.11
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 6