N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase ID: 827766
• Molecular Formular: C18H16FN5O
• Molecular Mass: 337.3509432
• Monoisotopic Mass: 337.13388838
• SMILES: c1([nH]c(NC(=O)N2Cc3c(CC2)cccc3)nn1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)Nc1nnc([nH]1)c1ccccc1F
• InChI: InChI=1S/C18H16FN5O/c19-15-8-4-3-7-14(15)16-20-17(23-22-16)21-18(25)24-10-9-12-5-1-2-6-13(12)11-24/h1-8H,9-11H2,(H2,20,21,22,23,25)
• InChIKey: YKTKOZHKAXVIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC Traditional name: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• Synonyms: N-[5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]-3,4-dihydroisoquinoline-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3479147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8565083
• LogD (pH = 7.4): 2.5898457
• Log P: 2.861925
• Molar Refractivity: 105.2756 cm^3
• Polarizability: 34.770382 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -4.25
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2