N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]quinoxaline-6-carboxamide

• ChemBase ID: 618054
• Molecular Formular: C24H23N5O
• Molecular Mass: 397.47232
• Monoisotopic Mass: 397.19026038
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc3nccnc3cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C24H23N5O/c1-15-5-3-7-22(16(15)2)29-23-8-4-6-19(18(23)14-27-29)28-24(30)17-9-10-20-21(13-17)26-12-11-25-20/h3,5,7,9-14,19H,4,6,8H2,1-2H3,(H,28,30)
• InChIKey: UINPLWUEBIUEDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]quinoxaline-6-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]quinoxaline-6-carboxamide
• Synonyms: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-6-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9633176
• LogD (pH = 7.4): 3.9634144
• Log P: 3.9634156
• Molar Refractivity: 116.6955 cm^3
• Polarizability: 45.66915 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.4
• LOG S: -6.73
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3