N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-ethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 772294
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)c1[nH]nc(c1)CC)C)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-4-18-12-20(27-26-18)23(28)24-13-17-10-14(2)11-19-15(3)21(25-22(17)19)16-8-6-5-7-9-16/h5-12,25H,4,13H2,1-3H3,(H,24,28)(H,26,27)
• InChIKey: ILNMTQIXQLSUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-ethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-5-ethyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-ethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.809285
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.520804
• LogD (pH = 7.4): 4.519308
• Log P: 4.5209575
• Molar Refractivity: 113.6116 cm^3
• Polarizability: 44.75641 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 4.26
• LOG S: -5.55
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 5