N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase ID: 717110
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(C(NC(=O)c2cc3nc(c(nc3cc2)C)C)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C19H22N6O/c1-4-25-18(20-10-21-25)17(13-5-6-13)24-19(26)14-7-8-15-16(9-14)23-12(3)11(2)22-15/h7-10,13,17H,4-6H2,1-3H3,(H,24,26)
• InChIKey: NAXRYVQXDHNFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.423754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.524342
• LogD (pH = 7.4): 1.5244547
• Log P: 1.5244566
• Molar Refractivity: 109.0615 cm^3
• Polarizability: 38.17185 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.01
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5