4-{1-ethyl-5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 843803
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: n1c(n(nc1c1ccc(C(=O)N)cc1)CC)Cn1c(=O)cccc1
• Canonical SMILES: CCn1nc(nc1Cn1ccccc1=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H17N5O2/c1-2-22-14(11-21-10-4-3-5-15(21)23)19-17(20-22)13-8-6-12(7-9-13)16(18)24/h3-10H,2,11H2,1H3,(H2,18,24)
• InChIKey: VHPLLKLQVIHCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-ethyl-5-[(2-oxo-1,2-dihydropyridin-1-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide
• IUPAC Traditional name: 4-{1-ethyl-5-[(2-oxopyridin-1-yl)methyl]-1,2,4-triazol-3-yl}benzamide
• Synonyms: 4-{1-ethyl-5-[(2-oxopyridin-1(2H)-yl)methyl]-1H-1,2,4-triazol-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.907833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5313878
• LogD (pH = 7.4): 1.5314368
• Log P: 1.5314375
• Molar Refractivity: 114.1972 cm^3
• Polarizability: 34.01489 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.48
• Polar Surface Area: 95.8 Å^2
• Rotatable Bonds: 5