3-(1-methanesulfonylpiperidin-4-yl)-1-[3-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase ID: 639908
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccn[nH]1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)21-9-6-13(7-10-21)18-16(22)19-14-4-2-3-12(11-14)15-5-8-17-20-15/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,17,20)(H2,18,19,22)
• InChIKey: QRUYPRLVQPKWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.920935
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.27892062
• LogD (pH = 7.4): -0.27877825
• Log P: -0.27876353
• Molar Refractivity: 96.5188 cm^3
• Polarizability: 37.896656 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.22
• LOG S: -2.89
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 3