5-fluoro-N,1,3-trimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase ID: 609162
• Molecular Formular: C22H21FN4O
• Molecular Mass: 376.4267432
• Monoisotopic Mass: 376.16993953
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H21FN4O/c1-15-19-11-17(23)9-10-20(19)26(3)21(15)22(28)25(2)13-16-12-24-27(14-16)18-7-5-4-6-8-18/h4-12,14H,13H2,1-3H3
• InChIKey: WAVSLDYRBWOXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-N,1,3-trimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-fluoro-N,1,3-trimethyl-N-[(1-phenylpyrazol-4-yl)methyl]indole-2-carboxamide
• Synonyms: 5-fluoro-N,1,3-trimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.980061
• LogD (pH = 7.4): 3.980092
• Log P: 3.9800923
• Molar Refractivity: 109.0224 cm^3
• Polarizability: 41.899387 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -4.22
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 4