N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(4-methylphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 633575
• Molecular Formular: C24H29N5O3S
• Molecular Mass: 467.58376
• Monoisotopic Mass: 467.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2cncc2)cc(c1)NCc1ccc(cc1)C)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)NCCn1ccnc1
• InChI: InChI=1S/C24H29N5O3S/c1-19-4-6-20(7-5-19)17-27-22-14-21(24(30)26-9-13-28-12-8-25-18-28)15-23(16-22)33(31,32)29-10-2-3-11-29/h4-8,12,14-16,18,27H,2-3,9-11,13,17H2,1H3,(H,26,30)
• InChIKey: WYSWNNADHUUZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)ethyl]-3-{[(4-methylphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)ethyl]-3-{[(4-methylphenyl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[2-(1H-imidazol-1-yl)ethyl]-3-[(4-methylbenzyl)amino]-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.59253
• LogD (pH = 7.4): 2.0569546
• Log P: 2.1243422
• Molar Refractivity: 131.3135 cm^3
• Polarizability: 49.5103 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: 2.87
• LOG S: -6.53
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 8