3-[1-(1-benzylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methoxyphenyl)urea

• ChemBase ID: 497421
• Molecular Formular: C23H27N5O2
• Molecular Mass: 405.49278
• Monoisotopic Mass: 405.21647513
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccccc1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H27N5O2/c1-30-21-10-6-5-9-20(21)25-23(29)26-22-11-14-24-28(22)19-12-15-27(16-13-19)17-18-7-3-2-4-8-18/h2-11,14,19H,12-13,15-17H2,1H3,(H2,25,26,29)
• InChIKey: VRDKTUBYZYYGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-methoxyphenyl)urea
• IUPAC Traditional name: 3-[2-(1-benzylpiperidin-4-yl)pyrazol-3-yl]-1-(2-methoxyphenyl)urea
• Synonyms: N-[1-(1-benzyl-4-piperidinyl)-1H-pyrazol-5-yl]-N'-(2-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.725472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19568922
• LogD (pH = 7.4): 1.8972939
• Log P: 3.2294142
• Molar Refractivity: 130.7364 cm^3
• Polarizability: 44.770798 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: 3.39
• LOG S: -5.42
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5