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

• ChemBase ID: 828723
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(CCC2)CC)ccc1
• Canonical SMILES: CCN1CCCC1C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C14H18N6O/c1-2-19-8-4-7-13(19)14(21)16-11-5-3-6-12(9-11)20-10-15-17-18-20/h3,5-6,9-10,13H,2,4,7-8H2,1H3,(H,16,21)
• InChIKey: AQNSOVOIMRZZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143069
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2161582
• LogD (pH = 7.4): 0.5263445
• Log P: 1.1144407
• Molar Refractivity: 83.3198 cm^3
• Polarizability: 30.54794 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.07
• LOG S: -2.1
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3