3-{1-azabicyclo[2.2.2]octan-3-yl}-1-[4-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 788375
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n1(nccc1)c1ccc(NC(=O)NC2CN3CCC2CC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cccn1)NC1CN2CCC1CC2
• InChI: InChI=1S/C17H21N5O/c23-17(20-16-12-21-10-6-13(16)7-11-21)19-14-2-4-15(5-3-14)22-9-1-8-18-22/h1-5,8-9,13,16H,6-7,10-12H2,(H2,19,20,23)
• InChIKey: WPUULAVCSYNCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-azabicyclo[2.2.2]octan-3-yl}-1-[4-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{1-azabicyclo[2.2.2]octan-3-yl}-1-[4-(pyrazol-1-yl)phenyl]urea
• Synonyms: N-1-azabicyclo[2.2.2]oct-3-yl-N'-[4-(1H-pyrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726822
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9460788
• LogD (pH = 7.4): 0.82233363
• Log P: 1.5625542
• Molar Refractivity: 90.8264 cm^3
• Polarizability: 34.535515 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.87
• LOG S: -3.07
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 3