3-{1-[1-(1-benzofuran-2-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-chlorophenyl)urea

• ChemBase ID: 428644
• Molecular Formular: C24H24ClN5O2
• Molecular Mass: 449.93266
• Monoisotopic Mass: 449.16185271
• SMILES: c1(n(ncc1)C1CCN(Cc2oc3c(c2)cccc3)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc2c(o1)cccc2)Nc1ccccc1Cl
• InChI: InChI=1S/C24H24ClN5O2/c25-20-6-2-3-7-21(20)27-24(31)28-23-9-12-26-30(23)18-10-13-29(14-11-18)16-19-15-17-5-1-4-8-22(17)32-19/h1-9,12,15,18H,10-11,13-14,16H2,(H2,27,28,31)
• InChIKey: KXEYXELPVDGSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.836349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1087054
• LogD (pH = 7.4): 2.837409
• Log P: 4.070255
• Molar Refractivity: 137.7966 cm^3
• Polarizability: 48.503834 Å^3
• Polar Surface Area: 75.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.2
• LOG S: -6.87
• Polar Surface Area: 75.33 Å^2
• Rotatable Bonds: 5