5-(4H-1,2,4-triazol-4-yl)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase ID: 563477
• Molecular Formular: C16H14N4
• Molecular Mass: 262.30916
• Monoisotopic Mass: 262.12184647
• SMILES: n1(c2cc3Nc4c(CCc3cc2)cccc4)cnnc1
• Canonical SMILES: c1ccc2c(c1)Nc1cc(ccc1CC2)n1cnnc1
• InChI: InChI=1S/C16H14N4/c1-2-4-15-12(3-1)5-6-13-7-8-14(9-16(13)19-15)20-10-17-18-11-20/h1-4,7-11,19H,5-6H2
• InChIKey: PPASYAMXASFURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4H-1,2,4-triazol-4-yl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC Traditional name: 5-(1,2,4-triazol-4-yl)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• Synonyms: 3-(4H-1,2,4-triazol-4-yl)-10,11-dihydro-5H-dibenzo[b,f]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.55343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7788622
• LogD (pH = 7.4): 2.7789996
• Log P: 2.7790012
• Molar Refractivity: 90.989 cm^3
• Polarizability: 30.079288 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.02
• LOG S: -3.69
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1