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

• ChemBase ID: 449937
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(C)C)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)19(26)24-12-9-15(10-13-24)25-18(8-11-21-25)23-20(27)22-16-6-4-5-7-17(16)28-3/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H2,22,23,27)
• InChIKey: UGKARARVHZLHFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9752947
• LogD (pH = 7.4): 1.9751599
• Log P: 1.9753575
• Molar Refractivity: 119.5964 cm^3
• Polarizability: 40.491184 Å^3
• Polar Surface Area: 88.49 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: 2.42
• LOG S: -4.08
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5