N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 360371
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1c(nnn1C)c1ccc(C(=O)NC2CC(=O)N(C2)CC)cc1
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C15H18N6O2/c1-3-21-9-12(8-13(21)22)16-15(23)11-6-4-10(5-7-11)14-17-19-20(2)18-14/h4-7,12H,3,8-9H2,1-2H3,(H,16,23)
• InChIKey: JXXWGSCVSBWHHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(1-ethyl-5-oxopyrrolidin-3-yl)-4-(2-methyl-2H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.83265203
• LogD (pH = 7.4): 0.83265215
• Log P: 0.83265215
• Molar Refractivity: 107.4607 cm^3
• Polarizability: 31.827162 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.0
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4