1-[1-(benzenesulfonyl)piperidin-4-yl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase ID: 381859
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2c(nn(c2)C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H23N5O3S/c1-13-16(12-21(2)20-13)19-17(23)18-14-8-10-22(11-9-14)26(24,25)15-6-4-3-5-7-15/h3-7,12,14H,8-11H2,1-2H3,(H2,18,19,23)
• InChIKey: OJOYAUDPDBBDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC Traditional name: 1-[1-(benzenesulfonyl)piperidin-4-yl]-3-(1,3-dimethylpyrazol-4-yl)urea
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-[1-(phenylsulfonyl)piperidin-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.297247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.52334267
• LogD (pH = 7.4): 0.523527
• Log P: 0.52358234
• Molar Refractivity: 111.4616 cm^3
• Polarizability: 38.237274 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.44
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3