2-[1-(2-phenylethyl)-5-[3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 377062
• Molecular Formular: C20H19N7O
• Molecular Mass: 373.41116
• Monoisotopic Mass: 373.16510826
• SMILES: c1(c2cc(n[nH]2)c2ncccc2)nc(nn1CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1[nH]nc(c1)c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C20H19N7O/c21-18(28)13-19-23-20(27(26-19)11-9-14-6-2-1-3-7-14)17-12-16(24-25-17)15-8-4-5-10-22-15/h1-8,10,12H,9,11,13H2,(H2,21,28)(H,24,25)
• InChIKey: IJUWXINAFGKJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylethyl)-5-[3-(pyridin-2-yl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-phenylethyl)-5-[5-(pyridin-2-yl)-2H-pyrazol-3-yl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2-phenylethyl)-5-(3-pyridin-2-yl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.598047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.657304
• LogD (pH = 7.4): 2.654699
• Log P: 2.657366
• Molar Refractivity: 127.1956 cm^3
• Polarizability: 41.407467 Å^3
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -2.92
• Polar Surface Area: 115.37 Å^2
• Rotatable Bonds: 7