3-{[(2-fluorophenyl)methyl]amino}-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 681451
• Molecular Formular: C23H26FN5O3S
• Molecular Mass: 471.5476432
• Monoisotopic Mass: 471.17403894
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2ccccc2F)cc(c1)S(=O)(=O)N1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C23H26FN5O3S/c24-22-6-2-1-5-18(22)16-27-20-13-19(23(30)26-8-12-28-11-7-25-17-28)14-21(15-20)33(31,32)29-9-3-4-10-29/h1-2,5-7,11,13-15,17,27H,3-4,8-10,12,16H2,(H,26,30)
• InChIKey: HLSBBHSMRYSIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-fluorophenyl)methyl]amino}-N-[2-(1H-imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-{[(2-fluorophenyl)methyl]amino}-N-[2-(imidazol-1-yl)ethyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-[(2-fluorobenzyl)amino]-N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2218295
• LogD (pH = 7.4): 1.6862354
• Log P: 1.7536227
• Molar Refractivity: 126.4887 cm^3
• Polarizability: 47.453 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.51
• LOG S: -6.25
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8