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

• ChemBase ID: 563851
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2c1cccc2)C(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C18H16N4O2/c23-16-10-22(9-12-5-1-2-6-13(12)16)18(24)15-8-4-3-7-14(15)17-19-11-20-21-17/h1-8,11,16,23H,9-10H2,(H,19,20,21)
• InChIKey: VIIFOEUIAIAJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8225565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0638442
• LogD (pH = 7.4): 2.0482776
• Log P: 2.0640862
• Molar Refractivity: 102.3321 cm^3
• Polarizability: 34.364277 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.11
• LOG S: -3.14
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2