N-[1-(2-phenylethyl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]methanesulfonamide

• ChemBase ID: 631153
• Molecular Formular: C24H25N5O3S2
• Molecular Mass: 495.617
• Monoisotopic Mass: 495.13988169
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)c2c(ncn2CCc2ccccc2)cc(NS(=O)(=O)C)c1
• Canonical SMILES: O=C(c1cc(cc2c1n(CCc1ccccc1)cn2)NS(=O)(=O)C)N1CCCC1c1nccs1
• InChI: InChI=1S/C24H25N5O3S2/c1-34(31,32)27-18-14-19(24(30)29-11-5-8-21(29)23-25-10-13-33-23)22-20(15-18)26-16-28(22)12-9-17-6-3-2-4-7-17/h2-4,6-7,10,13-16,21,27H,5,8-9,11-12H2,1H3
• InChIKey: OYQYLKPHTSKUSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-5-yl]methanesulfonamide
• Synonyms: N-(1-(2-phenylethyl)-7-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-5-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.193508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0206802
• LogD (pH = 7.4): 2.1779456
• Log P: 2.241632
• Molar Refractivity: 131.2221 cm^3
• Polarizability: 51.76516 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -4.87
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6