2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide

• ChemBase ID: 336588
• Molecular Formular: C15H21N7O3S
• Molecular Mass: 379.43734
• Monoisotopic Mass: 379.14265857
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H21N7O3S/c16-26(24,25)13-5-3-12(4-6-13)9-17-15(23)11-22-14(18-19-20-22)10-21-7-1-2-8-21/h3-6H,1-2,7-11H2,(H,17,23)(H2,16,24,25)
• InChIKey: YDSAACJGCOFZBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
• Synonyms: N-[4-(aminosulfonyl)benzyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.8977925
• LogD (pH = 7.4): -1.0383987
• Log P: -1.001707
• Molar Refractivity: 108.5193 cm^3
• Polarizability: 37.102856 Å^3
• Polar Surface Area: 136.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.217285
• H Acceptors: 7
• H Donor: 2

供应商提供(Chembridge)

• Log P: -1.14
• LOG S: -2.3
• Polar Surface Area: 136.1 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 2