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

• ChemBase ID: 496168
• Molecular Formular: C15H16N6
• Molecular Mass: 280.32774
• Monoisotopic Mass: 280.14364454
• SMILES: c12n(c3c(n1CC)cccc3)c(nn2)CCn1nccc1
• Canonical SMILES: CCn1c2nnc(n2c2c1cccc2)CCn1cccn1
• InChI: InChI=1S/C15H16N6/c1-2-20-12-6-3-4-7-13(12)21-14(17-18-15(20)21)8-11-19-10-5-9-16-19/h3-7,9-10H,2,8,11H2,1H3
• InChIKey: ITMOTACUCJKRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1465495
• LogD (pH = 7.4): 1.1468084
• Log P: 1.1468117
• Molar Refractivity: 104.8679 cm^3
• Polarizability: 31.140402 Å^3
• Polar Surface Area: 52.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.34
• LOG S: -3.5
• Polar Surface Area: 52.94 Å^2
• Rotatable Bonds: 4