2-[5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 437534
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)C1NC(=O)c2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C1NC(=O)c2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C21H21N5O2/c22-18(27)13-19-24-20(26(25-19)11-10-14-6-2-1-3-7-14)17-12-15-8-4-5-9-16(15)21(28)23-17/h1-9,17H,10-13H2,(H2,22,27)(H,23,28)
• InChIKey: QKZJQGHODOBDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-3-yl)-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[5-(1-oxo-1,2,3,4-tetrahydroisoquinolin-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3379173
• LogD (pH = 7.4): 2.3379214
• Log P: 2.3379276
• Molar Refractivity: 117.2634 cm^3
• Polarizability: 39.6484 Å^3
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.64
• Polar Surface Area: 102.9 Å^2
• Rotatable Bonds: 6