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

• ChemBase ID: 547231
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)NC(=O)NCC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H33N5O/c1-17(2)20-15-21(26(3)25-20)24-22(28)23-16-19-10-13-27(14-11-19)12-9-18-7-5-4-6-8-18/h4-8,15,17,19H,9-14,16H2,1-3H3,(H2,23,24,28)
• InChIKey: JLCCXHOZYGAHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• IUPAC Traditional name: 3-(5-isopropyl-2-methylpyrazol-3-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• Synonyms: N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-N'-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Polarizability: 43.56614 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.342824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16317616
• LogD (pH = 7.4): 1.58271
• Log P: 3.4936712
• Molar Refractivity: 126.0807 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.89
• LOG S: -5.32