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

• ChemBase ID: 736778
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N5O2/c1-2-21-10-18-20-14(21)7-8-17-16(23)12-9-15(22)19-13-6-4-3-5-11(12)13/h3-6,9-10H,2,7-8H2,1H3,(H,17,23)(H,19,22)
• InChIKey: AYSRTZJBFXFYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.36739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.041015487
• LogD (pH = 7.4): 0.041175153
• Log P: 0.04117764
• Molar Refractivity: 89.4526 cm^3
• Polarizability: 32.032917 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: 0.09
• LOG S: -2.86
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5