3-(1-{1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(2-methoxyphenyl)urea

• ChemBase ID: 564201
• Molecular Formular: C23H25F2N5O2
• Molecular Mass: 441.4737064
• Monoisotopic Mass: 441.19763151
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)F)F)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H25F2N5O2/c1-32-21-5-3-2-4-20(21)27-23(31)28-22-8-11-26-30(22)18-9-12-29(13-10-18)15-16-6-7-17(24)14-19(16)25/h2-8,11,14,18H,9-10,12-13,15H2,1H3,(H2,27,28,31)
• InChIKey: YLIVGVRHTQQHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.760152
• LogD (pH = 7.4): 3.2802625
• Log P: 3.5148182
• Molar Refractivity: 131.1692 cm^3
• Polarizability: 44.146675 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: 3.68
• LOG S: -5.99
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5