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

• ChemBase ID: 780627
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(Cc3ccc(cc3)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(cc1)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C20H22N6O/c1-15-7-9-16(10-8-15)13-25-11-3-6-19(25)20(27)22-17-4-2-5-18(12-17)26-14-21-23-24-26/h2,4-5,7-10,12,14,19H,3,6,11,13H2,1H3,(H,22,27)
• InChIKey: AGZBWOGDGRZRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6916729
• LogD (pH = 7.4): 2.4285538
• Log P: 2.9955273
• Molar Refractivity: 108.225 cm^3
• Polarizability: 40.05796 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.75
• LOG S: -3.87
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5