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

• ChemBase ID: 688711
• Molecular Formular: C24H26FN5O3
• Molecular Mass: 451.4933432
• Monoisotopic Mass: 451.20196794
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(F)cccc2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C24H26FN5O3/c1-33-21-9-5-4-8-20(21)27-24(32)28-22-10-13-26-30(22)18-11-14-29(15-12-18)23(31)16-17-6-2-3-7-19(17)25/h2-10,13,18H,11-12,14-16H2,1H3,(H2,27,28,32)
• InChIKey: JELVRZZQXHUTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7088146
• LogD (pH = 7.4): 2.7086794
• Log P: 2.708877
• Molar Refractivity: 135.3333 cm^3
• Polarizability: 46.07494 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.08
• LOG S: -6.55
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5