N-(1-methyl-1H-indazol-3-yl)-2-[3-(3-methylquinoxalin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 664824
• Molecular Formular: C22H19N7O
• Molecular Mass: 397.43256
• Monoisotopic Mass: 397.16510826
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1nc(c2nc3c(nc2C)cccc3)cc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccc(n1)c1nc2ccccc2nc1C
• InChI: InChI=1S/C22H19N7O/c1-14-21(24-17-9-5-4-8-16(17)23-14)18-11-12-29(26-18)13-20(30)25-22-15-7-3-6-10-19(15)28(2)27-22/h3-12H,13H2,1-2H3,(H,25,27,30)
• InChIKey: VJDWYMOJJCFDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-indazol-3-yl)-2-[3-(3-methylquinoxalin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(1-methylindazol-3-yl)-2-[3-(3-methylquinoxalin-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1-methyl-1H-indazol-3-yl)-2-[3-(3-methylquinoxalin-2-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.128931
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2306445
• LogD (pH = 7.4): 3.2306373
• Log P: 3.2307153
• Molar Refractivity: 135.244 cm^3
• Polarizability: 46.191685 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -5.75
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 4