N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-6-carboxamide

• ChemBase ID: 712073
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc2[nH]ccc2cc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H22N4O/c1-14-6-4-5-7-21(14)26-16(3)19(13-24-26)15(2)25-22(27)18-9-8-17-10-11-23-20(17)12-18/h4-13,15,23H,1-3H3,(H,25,27)
• InChIKey: MSQPDKMVYMCKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-6-carboxamide
• IUPAC Traditional name: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-1H-indole-6-carboxamide
• Synonyms: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.711919
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0860796
• LogD (pH = 7.4): 4.086172
• Log P: 4.0861735
• Molar Refractivity: 108.7036 cm^3
• Polarizability: 42.295902 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.09
• LOG S: -6.31
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4