1-(4-methylpyridin-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 827048
• Molecular Formular: C13H11N3
• Molecular Mass: 209.24654
• Monoisotopic Mass: 209.09529737
• SMILES: n1(cnc2c1cccc2)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1cnc2c1cccc2
• InChI: InChI=1S/C13H11N3/c1-10-6-7-14-13(8-10)16-9-15-11-4-2-3-5-12(11)16/h2-9H,1H3
• InChIKey: VNLUSNSQGYWNQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(4-methylpyridin-2-yl)-1,3-benzodiazole
• Synonyms: 1-(4-methylpyridin-2-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8066897
• LogD (pH = 7.4): 3.02766
• Log P: 3.031345
• Molar Refractivity: 73.1599 cm^3
• Polarizability: 25.169882 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.6
• LOG S: -2.94
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1