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

• ChemBase ID: 396887
• Molecular Formular: C14H19N7O3S
• Molecular Mass: 365.41076
• Monoisotopic Mass: 365.1270085
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2ccc(n3nnnc3C)cc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C14H19N7O3S/c1-11-16-17-18-21(11)13-5-3-12(4-6-13)15-14(22)19-7-9-20(10-8-19)25(2,23)24/h3-6H,7-10H2,1-2H3,(H,15,22)
• InChIKey: YLSLQSGBHBGPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9456957
• LogD (pH = 7.4): -0.94569546
• Log P: -0.9456954
• Molar Refractivity: 94.689 cm^3
• Polarizability: 35.495033 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: -0.51
• LOG S: -2.74
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 2