1-ethyl-5-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase ID: 409547
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(=O)C1)CC)c1ccccc1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H18N6O2/c1-2-20-10-11(8-14(20)22)15(23)16-9-13-17-18-19-21(13)12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3,(H,16,23)
• InChIKey: AESADFXOUPKOIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-5-oxo-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyrrolidine-3-carboxamide
• Synonyms: 1-ethyl-5-oxo-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.103359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.368676
• LogD (pH = 7.4): -0.36867672
• Log P: -0.36867595
• Molar Refractivity: 85.5825 cm^3
• Polarizability: 32.112103 Å^3
• Polar Surface Area: 93.01 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: 0.03
• LOG S: -2.83
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5