1-methyl-2-(pyridin-4-yl)-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase ID: 659536
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)c1ccncc1)N1CCCC1
• Canonical SMILES: Cn1c(nc2c1ccc(c2)S(=O)(=O)N1CCCC1)c1ccncc1
• InChI: InChI=1S/C17H18N4O2S/c1-20-16-5-4-14(24(22,23)21-10-2-3-11-21)12-15(16)19-17(20)13-6-8-18-9-7-13/h4-9,12H,2-3,10-11H2,1H3
• InChIKey: PGNDFLBLBKYBKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(pyridin-4-yl)-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-(pyridin-4-yl)-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• Synonyms: 1-methyl-2-pyridin-4-yl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7269131
• LogD (pH = 7.4): 1.7491657
• Log P: 1.7494583
• Molar Refractivity: 102.3022 cm^3
• Polarizability: 37.687454 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -3.65