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

• ChemBase ID: 334668
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(c3nnc([nH]3)C)ccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C15H20N6O3S/c1-11-16-14(19-18-11)12-4-3-5-13(10-12)17-15(22)20-6-8-21(9-7-20)25(2,23)24/h3-5,10H,6-9H2,1-2H3,(H,17,22)(H,16,18,19)
• InChIKey: MLULPVIGUBXPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.521713
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0386678
• LogD (pH = 7.4): -1.037578
• Log P: -1.0372711
• Molar Refractivity: 106.0267 cm^3
• Polarizability: 36.327415 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.95
• LOG S: -2.36
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 2