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

• ChemBase ID: 613588
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3cocc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1cocc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H18N6O2/c24-17(16-5-2-7-22(16)10-13-6-8-25-11-13)19-14-3-1-4-15(9-14)23-12-18-20-21-23/h1,3-4,6,8-9,11-12,16H,2,5,7,10H2,(H,19,24)
• InChIKey: NVCXIZGJEBXXHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06601439
• LogD (pH = 7.4): 1.4153067
• Log P: 1.6223514
• Molar Refractivity: 95.6972 cm^3
• Polarizability: 35.173763 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.43
• LOG S: -2.26
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5