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

• ChemBase ID: 644421
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(CC(C)C)CCC2)ccc1
• Canonical SMILES: CC(CN1CCCC1C(=O)Nc1cccc(c1)n1cnnn1)C
• InChI: InChI=1S/C16H22N6O/c1-12(2)10-21-8-4-7-15(21)16(23)18-13-5-3-6-14(9-13)22-11-17-19-20-22/h3,5-6,9,11-12,15H,4,7-8,10H2,1-2H3,(H,18,23)
• InChIKey: GAZDEMNOTCDXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85518086
• LogD (pH = 7.4): 0.8996568
• Log P: 2.001936
• Molar Refractivity: 92.3154 cm^3
• Polarizability: 34.227013 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: 3.0
• LOG S: -2.54
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4