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

• ChemBase ID: 426192
• Molecular Formular: C24H22FN5O3
• Molecular Mass: 447.4615832
• Monoisotopic Mass: 447.17066781
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2oc3c(c2)cccc3)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C24H22FN5O3/c25-17-5-3-6-18(15-17)27-24(32)28-22-8-11-26-30(22)19-9-12-29(13-10-19)23(31)21-14-16-4-1-2-7-20(16)33-21/h1-8,11,14-15,19H,9-10,12-13H2,(H2,27,28,32)
• InChIKey: ZGAWGGILOIXJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.965447
• LogD (pH = 7.4): 2.9654596
• Log P: 2.9655075
• Molar Refractivity: 133.5373 cm^3
• Polarizability: 45.86666 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.82
• LOG S: -7.77
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 4