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

• ChemBase ID: 835873
• Molecular Formular: C24H26FN5O2
• Molecular Mass: 435.4939432
• Monoisotopic Mass: 435.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(c2ccccc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(c1ccccc1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O2/c1-17(18-6-3-2-4-7-18)23(31)29-14-11-21(12-15-29)30-22(10-13-26-30)28-24(32)27-20-9-5-8-19(25)16-20/h2-10,13,16-17,21H,11-12,14-15H2,1H3,(H2,27,28,32)
• InChIKey: HJDMQRVKPVWPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.49
• LOG S: -7.17
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): 3.409474
• LogD (pH = 7.4): 3.4094868
• Log P: 3.4095347
• Molar Refractivity: 133.4446 cm^3
• Polarizability: 45.372066 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.341001
• H Acceptors: 3