1,6-dimethyl-4-oxo-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 355342
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-13-8-9-17-15(10-13)19(27)16(12-26(17)2)21(28)22-11-18-23-20(25-24-18)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,22,28)(H,23,24,25)
• InChIKey: LTBCYIPDFBFCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2038765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.046535
• LogD (pH = 7.4): 2.0408103
• Log P: 2.0467484
• Molar Refractivity: 119.3001 cm^3
• Polarizability: 40.36114 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.4
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4