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

• ChemBase ID: 821005
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(CCCc3ccccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1CCCc1ccccc1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C21H24N6O/c28-21(23-18-10-4-11-19(15-18)27-16-22-24-25-27)20-12-6-14-26(20)13-5-9-17-7-2-1-3-8-17/h1-4,7-8,10-11,15-16,20H,5-6,9,12-14H2,(H,23,28)
• InChIKey: NFBMNTOVKYCHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4664633
• LogD (pH = 7.4): 2.2359233
• Log P: 3.2153358
• Molar Refractivity: 112.5398 cm^3
• Polarizability: 41.90454 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.9
• LOG S: -4.36
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7