7-propyl-3-(pyridin-2-yl)-2,4,5,7-tetraazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase ID: 726843
• Molecular Formular: C16H15N5
• Molecular Mass: 277.3238
• Monoisotopic Mass: 277.13274551
• SMILES: n12c(nnc1c1ncccc1)n(c1c2cccc1)CCC
• Canonical SMILES: CCCn1c2nnc(n2c2c1cccc2)c1ccccn1
• InChI: InChI=1S/C16H15N5/c1-2-11-20-13-8-3-4-9-14(13)21-15(18-19-16(20)21)12-7-5-6-10-17-12/h3-10H,2,11H2,1H3
• InChIKey: AUQNBAXQCOXRNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propyl-3-(pyridin-2-yl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC Traditional name: 7-propyl-3-(pyridin-2-yl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• Synonyms: 9-propyl-3-(2-pyridinyl)-9H-[1,2,4]triazolo[4,3-a]benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3997371
• LogD (pH = 7.4): 2.3997695
• Log P: 2.3997698
• Molar Refractivity: 104.4222 cm^3
• Polarizability: 32.482506 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -4.72
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 3