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

• ChemBase ID: 458142
• Molecular Formular: C17H20F3N5O
• Molecular Mass: 367.3688096
• Monoisotopic Mass: 367.16199495
• SMILES: c1(n(ncc1)C1CCN(CC(F)F)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: FC(CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)F
• InChI: InChI=1S/C17H20F3N5O/c18-12-2-1-3-13(10-12)22-17(26)23-16-4-7-21-25(16)14-5-8-24(9-6-14)11-15(19)20/h1-4,7,10,14-15H,5-6,8-9,11H2,(H2,22,23,26)
• InChIKey: RGACEGIALUCNDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341002
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8099794
• LogD (pH = 7.4): 2.2613575
• Log P: 2.27165
• Molar Refractivity: 104.4374 cm^3
• Polarizability: 33.75391 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.53
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4