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

• ChemBase ID: 615125
• Molecular Formular: C24H24FN5O3
• Molecular Mass: 449.4774632
• Monoisotopic Mass: 449.18631787
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(C(=O)C)cccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1C(=O)C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H24FN5O3/c1-16(31)20-7-2-3-8-21(20)23(32)29-13-10-19(11-14-29)30-22(9-12-26-30)28-24(33)27-18-6-4-5-17(25)15-18/h2-9,12,15,19H,10-11,13-14H2,1H3,(H2,27,28,33)
• InChIKey: BJRHUFFMXOBFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.340969
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4439697
• LogD (pH = 7.4): 2.4439826
• Log P: 2.4440305
• Molar Refractivity: 135.2215 cm^3
• Polarizability: 45.24993 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -7.06
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5