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

• ChemBase ID: 555574
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C18H16N4O/c23-18(22-10-9-13-3-1-2-4-16(13)11-22)15-7-5-14(6-8-15)17-19-12-20-21-17/h1-8,12H,9-11H2,(H,19,20,21)
• InChIKey: ABKUOKSKTNZOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9695287
• LogD (pH = 7.4): 2.9657485
• Log P: 2.9696205
• Molar Refractivity: 101.1246 cm^3
• Polarizability: 33.746292 Å^3
• Polar Surface Area: 61.88 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: 2.24
• LOG S: -3.33
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2