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

• ChemBase ID: 525012
• Molecular Formular: C23H26FN5O2
• Molecular Mass: 423.4832432
• Monoisotopic Mass: 423.20705332
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC)ccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C23H26FN5O2/c1-31-21-7-2-4-17(14-21)16-28-12-9-20(10-13-28)29-22(8-11-25-29)27-23(30)26-19-6-3-5-18(24)15-19/h2-8,11,14-15,20H,9-10,12-13,16H2,1H3,(H2,26,27,30)
• InChIKey: LITBEOJXTGPVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.34143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6206542
• LogD (pH = 7.4): 2.3898985
• Log P: 3.372116
• Molar Refractivity: 130.9528 cm^3
• Polarizability: 44.43725 Å^3
• Polar Surface Area: 71.42 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: 3.55
• LOG S: -5.78
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5