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

• ChemBase ID: 322476
• Molecular Formular: C22H22ClN7O2
• Molecular Mass: 451.90878
• Monoisotopic Mass: 451.15235066
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(non3)cc2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(c1)non2)Nc1ccccc1Cl
• InChI: InChI=1S/C22H22ClN7O2/c23-17-3-1-2-4-18(17)25-22(31)26-21-7-10-24-30(21)16-8-11-29(12-9-16)14-15-5-6-19-20(13-15)28-32-27-19/h1-7,10,13,16H,8-9,11-12,14H2,(H2,25,26,31)
• InChIKey: VXEWRYOEPZRTCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.834829
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6849149
• LogD (pH = 7.4): 2.458813
• Log P: 3.341153
• Molar Refractivity: 135.1548 cm^3
• Polarizability: 46.79007 Å^3
• Polar Surface Area: 101.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.25
• LOG S: -5.7
• Polar Surface Area: 101.11 Å^2
• Rotatable Bonds: 5