4-methanesulfonyl-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 583111
• Molecular Formular: C14H19N7O3S
• Molecular Mass: 365.41076
• Monoisotopic Mass: 365.1270085
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2ccc(c3nn(nn3)C)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C14H19N7O3S/c1-19-17-13(16-18-19)11-3-5-12(6-4-11)15-14(22)20-7-9-21(10-8-20)25(2,23)24/h3-6H,7-10H2,1-2H3,(H,15,22)
• InChIKey: ATGWWEJPZWGMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-N-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-methanesulfonyl-N-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]piperazine-1-carboxamide
• Synonyms: 4-(methylsulfonyl)-N-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.723297
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.48817134
• LogD (pH = 7.4): 0.4881694
• Log P: 0.4881714
• Molar Refractivity: 115.8916 cm^3
• Polarizability: 35.495674 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.08
• LOG S: -3.11
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 2