N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase ID: 630086
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Cc1ccc(n2nnnc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H20N6O3S/c22-15(16-7-10-25(23,24)20-8-1-2-9-20)11-13-3-5-14(6-4-13)21-12-17-18-19-21/h3-6,12H,1-2,7-11H2,(H,16,22)
• InChIKey: OSSJZZTVRZVDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• Synonyms: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.01729
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6362838
• LogD (pH = 7.4): -0.63628376
• Log P: -0.63628376
• Molar Refractivity: 94.5755 cm^3
• Polarizability: 36.252228 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.23
• LOG S: -2.97
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 6