N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 370396
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1c(n(nc1C)CCCNC(=O)c1c2c([nH]c(=O)c1)cccc2)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N5O2/c1-11-19-12(2)22(21-11)9-5-8-18-17(24)14-10-16(23)20-15-7-4-3-6-13(14)15/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,24)(H,20,23)
• InChIKey: HRUQCDTYUQTXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.368158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0325407
• LogD (pH = 7.4): 1.0334842
• Log P: 1.0334967
• Molar Refractivity: 104.0943 cm^3
• Polarizability: 33.784214 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.91
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5