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

• ChemBase ID: 342180
• Molecular Formular: C23H26FN5O
• Molecular Mass: 407.4838432
• Monoisotopic Mass: 407.2121387
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(F)cc1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)F)Nc1ccccc1C
• InChI: InChI=1S/C23H26FN5O/c1-17-4-2-3-5-21(17)26-23(30)27-22-10-13-25-29(22)20-11-14-28(15-12-20)16-18-6-8-19(24)9-7-18/h2-10,13,20H,11-12,14-16H2,1H3,(H2,26,27,30)
• InChIKey: RDXSFQIGWJEHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.707542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.55644
• LogD (pH = 7.4): 3.322732
• Log P: 4.0432086
• Molar Refractivity: 129.5308 cm^3
• Polarizability: 43.671062 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.53
• LOG S: -6.29
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5