5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 333306
• Molecular Formular: C17H16N4
• Molecular Mass: 276.33574
• Monoisotopic Mass: 276.13749653
• SMILES: n1(c2cc(c3c4c(CNCC4)ccc3)ccc2)cnnc1
• Canonical SMILES: C1NCc2c(C1)c(ccc2)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C17H16N4/c1-3-13(9-15(5-1)21-11-19-20-12-21)16-6-2-4-14-10-18-8-7-17(14)16/h1-6,9,11-12,18H,7-8,10H2
• InChIKey: FQCHAIOPZNGHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-[3-(1,2,4-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-[3-(4H-1,2,4-triazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.141305
• LogD (pH = 7.4): 0.0046778987
• Log P: 2.0214214
• Molar Refractivity: 95.9164 cm^3
• Polarizability: 33.814526 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -2.15
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2