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

• ChemBase ID: 693810
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2cc(n3nccc3)ccc2)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1)n1cccn1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)20-10-6-13(7-11-20)18-16(22)19-14-4-2-5-15(12-14)21-9-3-8-17-21/h2-5,8-9,12-13H,6-7,10-11H2,1H3,(H2,18,19,22)
• InChIKey: BFDIDERCCHSBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.06441256
• LogD (pH = 7.4): -0.06435672
• Log P: -0.0643555
• Molar Refractivity: 96.1794 cm^3
• Polarizability: 37.245052 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: 1.11
• LOG S: -2.8
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3