3-{[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 622793
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C19H20N6O/c20-18(26)16-6-4-5-14(12-16)11-15-9-10-24(13-15)19-21-22-23-25(19)17-7-2-1-3-8-17/h1-8,12,15H,9-11,13H2,(H2,20,26)
• InChIKey: XQFABDHQGMXOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(1-phenyl-1,2,3,4-tetrazol-5-yl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(1-phenyl-1H-tetrazol-5-yl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0027463
• LogD (pH = 7.4): 3.0027473
• Log P: 3.0027473
• Molar Refractivity: 102.6818 cm^3
• Polarizability: 37.617256 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.4
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5