N-[(5-oxopyrrolidin-2-yl)methyl]-1-(3-phenylpropyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 381826
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CC1NC(=O)CC1)C(C)C
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1nnn(c1)CCCc1ccccc1)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)25(13-17-10-11-19(26)21-17)20(27)18-14-24(23-22-18)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,6,9-13H2,1-2H3,(H,21,26)
• InChIKey: SUPXCARSTDJMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2437913
• LogD (pH = 7.4): 2.2437913
• Log P: 2.2437916
• Molar Refractivity: 114.9133 cm^3
• Polarizability: 39.292824 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -3.1
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7