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

• ChemBase ID: 584913
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCOC)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COCCCN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C20H29N5O3/c1-27-15-5-12-24-13-9-16(10-14-24)25-19(8-11-21-25)23-20(26)22-17-6-3-4-7-18(17)28-2/h3-4,6-8,11,16H,5,9-10,12-15H2,1-2H3,(H2,22,23,26)
• InChIKey: MYNPFSGAXZCWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.734204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7717916
• LogD (pH = 7.4): -0.28350052
• Log P: 1.3823962
• Molar Refractivity: 122.0327 cm^3
• Polarizability: 41.41029 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.36
• LOG S: -4.04
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 8