3-(1-ethyl-1H-pyrazol-4-yl)-2,4,5-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

• ChemBase ID: 763171
• Molecular Formular: C19H15N5
• Molecular Mass: 313.3559
• Monoisotopic Mass: 313.13274551
• SMILES: n12c(nnc1c1cn(nc1)CC)c1c(c3c2cccc3)cccc1
• Canonical SMILES: CCn1ncc(c1)c1nnc2n1c1ccccc1c1c2cccc1
• InChI: InChI=1S/C19H15N5/c1-2-23-12-13(11-20-23)18-21-22-19-16-9-4-3-7-14(16)15-8-5-6-10-17(15)24(18)19/h3-12H,2H2,1H3
• InChIKey: RTRYBGONJTXYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-pyrazol-4-yl)-2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• IUPAC Traditional name: 3-(1-ethylpyrazol-4-yl)-2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• Synonyms: 3-(1-ethyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-f]phenanthridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6168382
• LogD (pH = 7.4): 2.61689
• Log P: 2.6168907
• Molar Refractivity: 117.6841 cm^3
• Polarizability: 38.238132 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -5.56
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 2