(2S)-2-{2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamido}propanamide

• ChemBase ID: 846357
• Molecular Formular: C19H18ClN5O3
• Molecular Mass: 399.83092
• Monoisotopic Mass: 399.10981714
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)N[C@H](C(=O)N)C
• Canonical SMILES: O=C(Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1)N[C@H](C(=O)N)C
• InChI: InChI=1S/C19H18ClN5O3/c1-12(17(21)27)22-16(26)11-24-18(13-7-3-2-4-8-13)23-25(19(24)28)15-10-6-5-9-14(15)20/h2-10,12H,11H2,1H3,(H2,21,27)(H,22,26)/t12-/m0/s1
• InChIKey: HSJKYLPHROQAKO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]acetamido}propanamide
• IUPAC Traditional name: (2S)-2-{2-[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]acetamido}propanamide
• Synonyms: N~2~-{[1-(2-chlorophenyl)-5-oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.564474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1381927
• LogD (pH = 7.4): 2.1381667
• Log P: 2.138193
• Molar Refractivity: 103.4161 cm^3
• Polarizability: 39.491837 Å^3
• Polar Surface Area: 108.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.62
• Polar Surface Area: 112.01 Å^2
• Rotatable Bonds: 6