3-(1-methanesulfonylpiperidin-4-yl)-1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase ID: 527216
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(n3cnnc3)ccc2C)CC1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnc1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-12-3-4-14(21-10-17-18-11-21)9-15(12)20-16(23)19-13-5-7-22(8-6-13)26(2,24)25/h3-4,9-11,13H,5-8H2,1-2H3,(H2,19,20,23)
• InChIKey: LWFBBKAVRCLIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methanesulfonylpiperidin-4-yl)-1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-(1-methanesulfonylpiperidin-4-yl)-1-[2-methyl-5-(1,2,4-triazol-4-yl)phenyl]urea
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-N'-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.494022
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.83417547
• LogD (pH = 7.4): -0.83404183
• Log P: -0.8340398
• Molar Refractivity: 111.0235 cm^3
• Polarizability: 38.16103 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.78
• LOG S: -2.62
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3