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

• ChemBase ID: 484261
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCCc1n[nH]c(=O)[nH]1)c(c(n2)C)C
• InChI: InChI=1S/C17H19N5O2/c1-9-4-5-13-12(8-9)15(10(2)11(3)19-13)16(23)18-7-6-14-20-17(24)22-21-14/h4-5,8H,6-7H2,1-3H3,(H,18,23)(H2,20,21,22,24)
• InChIKey: ODIPBNMNQKDBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.554808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7282722
• LogD (pH = 7.4): 1.7146326
• Log P: 1.7419131
• Molar Refractivity: 89.9342 cm^3
• Polarizability: 34.779858 Å^3
• Polar Surface Area: 95.48 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: 0.89
• LOG S: -2.33
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4