N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 385864
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: N1(c2c(CNC(=O)C(n3ncnc3)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H22N6O/c1-15(26-14-21-13-24-26)20(27)23-11-17-7-4-9-22-19(17)25-10-8-16-5-2-3-6-18(16)12-25/h2-7,9,13-15H,8,10-12H2,1H3,(H,23,27)
• InChIKey: WZORVSRRXQVNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.984578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4893339
• LogD (pH = 7.4): 2.129988
• Log P: 2.151731
• Molar Refractivity: 116.5529 cm^3
• Polarizability: 38.97037 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.31
• LOG S: -4.65
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5