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

• ChemBase ID: 514911
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: c1(n(ncc1)C1CCN(C(Cc2c(OC)cccc2)C)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccccc1CC(N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C26H33N5O2/c1-19-8-4-6-10-23(19)28-26(32)29-25-12-15-27-31(25)22-13-16-30(17-14-22)20(2)18-21-9-5-7-11-24(21)33-3/h4-12,15,20,22H,13-14,16-18H2,1-3H3,(H2,28,29,32)
• InChIKey: PTQJEAJGUGEDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2952306
• LogD (pH = 7.4): 2.9285953
• Log P: 4.448072
• Molar Refractivity: 144.9514 cm^3
• Polarizability: 50.14527 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.92
• LOG S: -6.5
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6