N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase ID: 528701
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H21N5O/c1-11(16-18-12(2)19-20-16)17-15(22)10-21-8-7-13-5-3-4-6-14(13)9-21/h3-6,11H,7-10H2,1-2H3,(H,17,22)(H,18,19,20)
• InChIKey: TVMMWVLBZLYFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.029254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23608741
• LogD (pH = 7.4): 1.402461
• Log P: 1.4980136
• Molar Refractivity: 86.6332 cm^3
• Polarizability: 32.42635 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -2.83
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4