2-chloro-N-{2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide

• ChemBase ID: 637146
• Molecular Formular: C20H18ClN5O2
• Molecular Mass: 395.84222
• Monoisotopic Mass: 395.11490252
• SMILES: N1(C(=O)Cn2ncnc2)Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl)Cn1ncnc1
• InChI: InChI=1S/C20H18ClN5O2/c21-18-4-2-1-3-17(18)20(28)24-16-6-5-14-7-8-25(10-15(14)9-16)19(27)11-26-13-22-12-23-26/h1-6,9,12-13H,7-8,10-11H2,(H,24,28)
• InChIKey: ZPJNFJCOHMPKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}benzamide
• Synonyms: 2-chloro-N-[2-(1H-1,2,4-triazol-1-ylacetyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.197936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2930655
• LogD (pH = 7.4): 2.293267
• Log P: 2.29327
• Molar Refractivity: 120.0962 cm^3
• Polarizability: 40.054485 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -4.64
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4