N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase ID: 511005
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1c([nH]nc1CNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C20H18N6O/c1-12-6-8-13(9-7-12)17-10-15(14-4-2-3-5-16(14)23-17)19(27)22-11-18-24-20(21)26-25-18/h2-10H,11H2,1H3,(H,22,27)(H3,21,24,25,26)
• InChIKey: QGRJPSGQDNDOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367638
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4358394
• LogD (pH = 7.4): 3.40892
• Log P: 3.4522479
• Molar Refractivity: 104.9183 cm^3
• Polarizability: 41.008873 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.16
• LOG S: -3.66
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4