N-[2-(pyrrolidine-1-sulfonyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 584200
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1ccc(Cn2nnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H20N6O3S/c22-15(16-7-10-25(23,24)21-8-1-2-9-21)14-5-3-13(4-6-14)11-20-12-17-18-19-20/h3-6,12H,1-2,7-11H2,(H,16,22)
• InChIKey: BIHOZJMXPZMSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.54993474
• LogD (pH = 7.4): -0.54993445
• Log P: -0.54993445
• Molar Refractivity: 105.6784 cm^3
• Polarizability: 35.330673 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: 0.36
• LOG S: -2.16
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 6