(2S)-3-phenyl-2-(1H-1,2,3-triazol-5-ylformamido)propanamide

• ChemBase ID: 460660
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccccc2)[nH]nnc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cnn[nH]1)Cc1ccccc1
• InChI: InChI=1S/C12H13N5O2/c13-11(18)9(6-8-4-2-1-3-5-8)15-12(19)10-7-14-17-16-10/h1-5,7,9H,6H2,(H2,13,18)(H,15,19)(H,14,16,17)/t9-/m0/s1
• InChIKey: NOZVDVIZDLQTJZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-(1H-1,2,3-triazol-5-ylformamido)propanamide
• IUPAC Traditional name: (2S)-3-phenyl-2-(3H-1,2,3-triazol-4-ylformamido)propanamide
• Synonyms: N-(1H-1,2,3-triazol-5-ylcarbonyl)-L-phenylalaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 0.2
• LOG S: -2.57
• Polar Surface Area: 113.76 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 6.1493535
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.29847807
• LogD (pH = 7.4): -1.3303956
• Log P: -0.21299724
• Molar Refractivity: 68.9747 cm^3
• Polarizability: 25.490255 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 5