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

• ChemBase ID: 405609
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(=O)C1)C1CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H18N6O2/c23-15-8-11(10-21(15)12-6-7-12)16(24)17-9-14-18-19-20-22(14)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,17,24)
• InChIKey: KNFLFJVQDKFNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25991943
• LogD (pH = 7.4): -0.25992018
• Log P: -0.25991938
• Molar Refractivity: 88.0451 cm^3
• Polarizability: 33.227974 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: -0.13
• LOG S: -2.78
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5