N,3,5,7-tetramethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 496958
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C23H24N4O/c1-15-12-16(2)21-19(13-15)17(3)22(25-21)23(28)26(4)14-18-8-5-6-9-20(18)27-11-7-10-24-27/h5-13,25H,14H2,1-4H3
• InChIKey: NQUOJRVNYGOSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,5,7-tetramethyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N,3,5,7-tetramethyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• Synonyms: N,3,5,7-tetramethyl-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0552225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6405005
• LogD (pH = 7.4): 4.6405563
• Log P: 4.6405573
• Molar Refractivity: 113.9917 cm^3
• Polarizability: 44.068775 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.51
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4