2-[1-(5-chloro-2-methoxyphenyl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 317140
• Molecular Formular: C17H16ClN5O3
• Molecular Mass: 373.79364
• Monoisotopic Mass: 373.09416708
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc(=O)n(cc1)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1c1ccn(c(=O)c1)C)CC(=O)N)Cl
• InChI: InChI=1S/C17H16ClN5O3/c1-22-6-5-10(7-16(22)25)17-20-15(9-14(19)24)21-23(17)12-8-11(18)3-4-13(12)26-2/h3-8H,9H2,1-2H3,(H2,19,24)
• InChIKey: HWENUMRGMXETKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-chloro-2-methoxyphenyl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(5-chloro-2-methoxyphenyl)-5-(1-methyl-2-oxopyridin-4-yl)-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(5-chloro-2-methoxyphenyl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8766165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.79233
• LogD (pH = 7.4): 1.79233
• Log P: 1.7923301
• Molar Refractivity: 98.3907 cm^3
• Polarizability: 36.97521 Å^3
• Polar Surface Area: 103.34 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: 0.99
• LOG S: -2.77
• Polar Surface Area: 105.03 Å^2
• Rotatable Bonds: 5