N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 430911
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC1CC(=O)N(c2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)NC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-28-18-10-6-5-9-17(18)24-12-14(11-19(24)26)21-20(27)16-13-25(23-22-16)15-7-3-2-4-8-15/h2-10,13-14H,11-12H2,1H3,(H,21,27)
• InChIKey: VMCISXLYKZZPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(2-methoxyphenyl)-5-oxo-3-pyrrolidinyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.729087
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8822898
• LogD (pH = 7.4): 1.882272
• Log P: 1.88229
• Molar Refractivity: 102.7214 cm^3
• Polarizability: 39.330963 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.4
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5