5-ethanesulfonamido-1-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 628845
• Molecular Formular: C23H26N6O3S
• Molecular Mass: 466.55594
• Monoisotopic Mass: 466.17870972
• SMILES: n1(c(nc2c1c(C(=O)NCCc1cn(nc1)C)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCc1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C23H26N6O3S/c1-4-33(31,32)27-18-12-19(23(30)24-11-10-16-14-25-28(2)15-16)21-20(13-18)26-22(29(21)3)17-8-6-5-7-9-17/h5-9,12-15,27H,4,10-11H2,1-3H3,(H,24,30)
• InChIKey: OYJRPFNQMAPOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethanesulfonamido-1-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-ethanesulfonamido-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-phenyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(ethylsulfonyl)amino]-1-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8157179
• LogD (pH = 7.4): 1.8722241
• Log P: 1.9053974
• Molar Refractivity: 148.7685 cm^3
• Polarizability: 50.33471 Å^3
• Polar Surface Area: 110.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.75
• LOG S: -6.0
• Polar Surface Area: 110.91 Å^2
• Rotatable Bonds: 6