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

• ChemBase ID: 851862
• Molecular Formular: C15H17N5O5
• Molecular Mass: 347.32598
• Monoisotopic Mass: 347.12296867
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@H](C(=O)N)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)N[C@H](C(=O)N)C
• InChI: InChI=1S/C15H17N5O5/c1-8(14(16)22)17-13(21)6-19-15(23)20(9(2)18-19)10-3-4-11-12(5-10)25-7-24-11/h3-5,8H,6-7H2,1-2H3,(H2,16,22)(H,17,21)/t8-/m0/s1
• InChIKey: GZZBDGLJWXUABQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6967929
• LogD (pH = 7.4): -0.6968104
• Log P: -0.69679266
• Molar Refractivity: 83.7077 cm^3
• Polarizability: 32.45507 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.54
• LOG S: -1.73
• Polar Surface Area: 130.47 Å^2
• Rotatable Bonds: 5