3-[N-(2-phenylethyl)-1-1H-1,2,3-triazol-5-ylformamido]propanamide

• ChemBase ID: 702576
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: c1(C(=O)N(CCC(=O)N)CCc2ccccc2)[nH]nnc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1cnn[nH]1)CCc1ccccc1
• InChI: InChI=1S/C14H17N5O2/c15-13(20)7-9-19(14(21)12-10-16-18-17-12)8-6-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,15,20)(H,16,17,18)
• InChIKey: TYHQGQNVGZTADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(2-phenylethyl)-1-1H-1,2,3-triazol-5-ylformamido]propanamide
• IUPAC Traditional name: 3-[N-(2-phenylethyl)-1-3H-1,2,3-triazol-4-ylformamido]propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-(2-phenylethyl)-1H-1,2,3-triazole-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.131826
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.052911494
• LogD (pH = 7.4): -1.0928812
• Log P: 0.03573527
• Molar Refractivity: 78.8255 cm^3
• Polarizability: 29.151999 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.5
• LOG S: -2.18
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 7