2,6-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-3-carboxamide

• ChemBase ID: 770701
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(C(=O)NC(c2ncn[nH]2)C)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C16H17N5O/c1-9-4-5-14-12(6-9)7-13(10(2)19-14)16(22)20-11(3)15-17-8-18-21-15/h4-8,11H,1-3H3,(H,20,22)(H,17,18,21)
• InChIKey: YASNYPOCDLBDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-3-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]quinoline-3-carboxamide
• Synonyms: 2,6-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8176038
• LogD (pH = 7.4): 1.7747025
• Log P: 1.8340765
• Molar Refractivity: 84.8821 cm^3
• Polarizability: 32.502716 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -3.07
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3