1-(3-fluorophenyl)-3-{1-[1-(2-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 470932
• Molecular Formular: C24H28FN5O
• Molecular Mass: 421.5104232
• Monoisotopic Mass: 421.22778876
• SMILES: c1(n(ncc1)C1CCN(CC(c2ccccc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC(c1ccccc1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H28FN5O/c1-18(19-6-3-2-4-7-19)17-29-14-11-22(12-15-29)30-23(10-13-26-30)28-24(31)27-21-9-5-8-20(25)16-21/h2-10,13,16,18,22H,11-12,14-15,17H2,1H3,(H2,27,28,31)
• InChIKey: SFVWEYOBZGTZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-3-{1-[1-(2-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(3-fluorophenyl)-3-{2-[1-(2-phenylpropyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(3-fluorophenyl)-N'-{1-[1-(2-phenylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.345025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.85564315
• LogD (pH = 7.4): 2.279447
• Log P: 4.1834216
• Molar Refractivity: 133.7162 cm^3
• Polarizability: 45.512634 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.34
• LOG S: -6.64
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6