N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 444486
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C22H23N5O2/c28-21-7-4-13-27(21)19-10-8-18(9-11-19)15-23-22(29)20-16-26(25-24-20)14-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,16H,4,7,12-15H2,(H,23,29)
• InChIKey: BOKRSQDNHNHPRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5467832
• LogD (pH = 7.4): 2.5467644
• Log P: 2.5467834
• Molar Refractivity: 121.7759 cm^3
• Polarizability: 41.493267 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -5.82
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7