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

• ChemBase ID: 383201
• Molecular Formular: C24H31N5O3S
• Molecular Mass: 469.59964
• Monoisotopic Mass: 469.21476088
• SMILES: n1(c(nc2c1c(C(=O)NCC1N(CCC1)CC)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cc(cc2c1n(C)c(n2)c1ccccc1)NS(=O)(=O)CC
• InChI: InChI=1S/C24H31N5O3S/c1-4-29-13-9-12-19(29)16-25-24(30)20-14-18(27-33(31,32)5-2)15-21-22(20)28(3)23(26-21)17-10-7-6-8-11-17/h6-8,10-11,14-15,19,27H,4-5,9,12-13,16H2,1-3H3,(H,25,30)
• InChIKey: DXJRDRBCYWGFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.290549
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7943951
• LogD (pH = 7.4): 0.9671515
• Log P: 1.6493589
• Molar Refractivity: 140.4764 cm^3
• Polarizability: 52.178898 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.33
• LOG S: -4.38
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5