N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 556198
• Molecular Formular: C20H17FN4O2
• Molecular Mass: 364.3729832
• Monoisotopic Mass: 364.13355402
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)c1cc(=O)[nH][nH]1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F
• InChI: InChI=1S/C20H17FN4O2/c1-11-14-8-12(10-22-20(27)17-9-18(26)25-24-17)6-7-16(14)23-19(11)13-4-2-3-5-15(13)21/h2-9,23H,10H2,1H3,(H,22,27)(H2,24,25,26)
• InChIKey: CTEUIPZTPQJXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxo-1,2-dihydropyrazole-3-carboxamide
• Synonyms: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9625196
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.7172093
• LogD (pH = 7.4): 1.0838213
• Log P: 2.2841153
• Molar Refractivity: 111.6362 cm^3
• Polarizability: 39.66819 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 4
• Log P: 3.18
• LOG S: -4.57
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 4