N-methyl-2-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethane-1-sulfonamide

• ChemBase ID: 501612
• Molecular Formular: C12H19N5O2S
• Molecular Mass: 297.37656
• Monoisotopic Mass: 297.12594587
• SMILES: c1(c2n(ccn2)CCC)n(CCS(=O)(=O)NC)ccn1
• Canonical SMILES: CCCn1ccnc1c1nccn1CCS(=O)(=O)NC
• InChI: InChI=1S/C12H19N5O2S/c1-3-6-16-7-4-14-11(16)12-15-5-8-17(12)9-10-20(18,19)13-2/h4-5,7-8,13H,3,6,9-10H2,1-2H3
• InChIKey: VLNFDXZXXGVEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-[2-(1-propylimidazol-2-yl)imidazol-1-yl]ethanesulfonamide
• Synonyms: N-methyl-2-(1'-propyl-1H,1'H-2,2'-biimidazol-1-yl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.013729545
• LogD (pH = 7.4): 0.13256356
• Log P: 0.13439421
• Molar Refractivity: 97.219 cm^3
• Polarizability: 29.88752 Å^3
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.89
• LOG S: -2.13
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6