N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 847623
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCCN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C15H18N6O2/c22-13-7-3-9-21(13)10-4-8-16-15(23)12-6-2-1-5-11(12)14-17-19-20-18-14/h1-2,5-6H,3-4,7-10H2,(H,16,23)(H,17,18,19,20)
• InChIKey: KUPQTAORCIWVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1342463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3282235
• LogD (pH = 7.4): -1.7418274
• Log P: -0.1393762
• Molar Refractivity: 97.4463 cm^3
• Polarizability: 31.91356 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.36
• LOG S: -2.5
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6