4-({2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 425594
• Molecular Formular: C17H19N5O2S2
• Molecular Mass: 389.49506
• Monoisotopic Mass: 389.09801687
• SMILES: c1(c2n(ccn2)Cc2ccc(S(=O)(=O)N)cc2)sc(nc1)N1CCCC1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Cn1ccnc1c1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H19N5O2S2/c18-26(23,24)14-5-3-13(4-6-14)12-22-10-7-19-16(22)15-11-20-17(25-15)21-8-1-2-9-21/h3-7,10-11H,1-2,8-9,12H2,(H2,18,23,24)
• InChIKey: YLJPNWJEAAFYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]-1H-imidazol-1-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({2-[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]imidazol-1-yl}methyl)benzenesulfonamide
• Synonyms: 4-{[2-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.379841
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.089764
• LogD (pH = 7.4): 2.2836034
• Log P: 2.287316
• Molar Refractivity: 112.217 cm^3
• Polarizability: 39.63164 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.09
• LOG S: -1.96
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5