3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[2-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 500343
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1n1cccn1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-26(23,24)20-9-10-25-13(12-20)11-17-16(22)19-14-5-2-3-6-15(14)21-8-4-7-18-21/h2-8,13H,9-12H2,1H3,(H2,17,19,22)
• InChIKey: JAMUPRQPCZWKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[2-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[2-(pyrazol-1-yl)phenyl]urea
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-N'-[2-(1H-pyrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.598655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23130573
• LogD (pH = 7.4): -0.23125379
• Log P: -0.2312505
• Molar Refractivity: 97.4921 cm^3
• Polarizability: 37.973404 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -2.57
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4