2-(4-methyl-1H-imidazol-5-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 834555
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1c(nc[nH]1)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1[nH]cnc1C)C
• InChI: InChI=1S/C17H23N5O2S/c1-10(2)21-25(23,24)13-6-7-15-14(8-13)20-17(22(15)11(3)4)16-12(5)18-9-19-16/h6-11,21H,1-5H3,(H,18,19)
• InChIKey: JEVKNWZHSKIEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-imidazol-5-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: N,1-diisopropyl-2-(5-methyl-3H-imidazol-4-yl)-1,3-benzodiazole-5-sulfonamide
• Synonyms: N,1-diisopropyl-2-(4-methyl-1H-imidazol-5-yl)-1H-benzimidazole-5-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.853372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4997895
• LogD (pH = 7.4): 1.8094646
• Log P: 1.8173244
• Molar Refractivity: 107.78 cm^3
• Polarizability: 39.731316 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.42
• LOG S: -4.24
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4