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

• ChemBase ID: 634981
• Molecular Formular: C24H24FN5O3
• Molecular Mass: 449.4774632
• Monoisotopic Mass: 449.18631787
• 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/C24H24FN5O3/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/h1-8,11,15,19,21H,9-10,12-14H2,(H2,27,28,32)
• InChIKey: XECDWLVGDBEUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3409815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8008964
• LogD (pH = 7.4): 2.800909
• Log P: 2.800957
• Molar Refractivity: 133.1652 cm^3
• Polarizability: 45.35635 Å^3
• Polar Surface Area: 88.49 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: 2.51
• LOG S: -6.54
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4