N-methyl-2-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethane-1-sulfonamide

• ChemBase ID: 490559
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: S(=O)(=O)(CCn1c(ncc1)c1c(Cn2nccc2)cccc1)NC
• Canonical SMILES: CNS(=O)(=O)CCn1ccnc1c1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H19N5O2S/c1-17-24(22,23)12-11-20-10-8-18-16(20)15-6-3-2-5-14(15)13-21-9-4-7-19-21/h2-10,17H,11-13H2,1H3
• InChIKey: CBKTUAAMUDGOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-{2-[2-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl}ethanesulfonamide
• Synonyms: N-methyl-2-{2-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazol-1-yl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.383931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36277345
• LogD (pH = 7.4): 0.90596664
• Log P: 0.9246461
• Molar Refractivity: 113.6455 cm^3
• Polarizability: 36.40926 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: 0.2
• LOG S: -3.2
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6