2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 744575
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: N1(c2c(CNC(=O)Cc3[nH]c(=O)[nH]n3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H20N6O2/c26-17(10-16-22-19(27)24-23-16)21-11-14-6-3-8-20-18(14)25-9-7-13-4-1-2-5-15(13)12-25/h1-6,8H,7,9-12H2,(H,21,26)(H2,22,23,24,27)
• InChIKey: AKXASJAXZPGKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.469338
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.060125
• LogD (pH = 7.4): 1.6681311
• Log P: 1.7227672
• Molar Refractivity: 101.3486 cm^3
• Polarizability: 37.658802 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.19
• LOG S: -3.0
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 5