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

• ChemBase ID: 352387
• Molecular Formular: C23H26N6O3S
• Molecular Mass: 466.55594
• Monoisotopic Mass: 466.17870972
• SMILES: S(=O)(=O)(Nc1cc2c(c(C(=O)N(Cc3cn(nc3)C)C)c1)n(c(n2)C)CC)c1ccccc1
• Canonical SMILES: CCn1c(C)nc2c1c(cc(c2)NS(=O)(=O)c1ccccc1)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C23H26N6O3S/c1-5-29-16(2)25-21-12-18(26-33(31,32)19-9-7-6-8-10-19)11-20(22(21)29)23(30)27(3)14-17-13-24-28(4)15-17/h6-13,15,26H,5,14H2,1-4H3
• InChIKey: HIXNSTANEGVOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5764236
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3469979
• LogD (pH = 7.4): 1.6868037
• Log P: 1.7673101
• Molar Refractivity: 138.2745 cm^3
• Polarizability: 49.55144 Å^3
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.34
• LOG S: -4.63
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 5