3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]urea

• ChemBase ID: 536155
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)Nc1ccc(c2[nH]ncc2)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccn[nH]1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H21N5O4S/c1-26(23,24)21-8-9-25-14(11-21)10-17-16(22)19-13-4-2-12(3-5-13)15-6-7-18-20-15/h2-7,14H,8-11H2,1H3,(H,18,20)(H2,17,19,22)
• InChIKey: FEIFGWAQDVXWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-[4-(2H-pyrazol-3-yl)phenyl]urea
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-N'-[4-(1H-pyrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0747
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.44582608
• LogD (pH = 7.4): -0.44566956
• Log P: -0.4456585
• Molar Refractivity: 97.8315 cm^3
• Polarizability: 38.613678 Å^3
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.68
• LOG S: -2.55
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 4