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

• ChemBase ID: 606204
• Molecular Formular: C20H20FN5O3
• Molecular Mass: 397.4029032
• Monoisotopic Mass: 397.15501775
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2occc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccco1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H20FN5O3/c21-14-3-1-4-15(13-14)23-20(28)24-18-6-9-22-26(18)16-7-10-25(11-8-16)19(27)17-5-2-12-29-17/h1-6,9,12-13,16H,7-8,10-11H2,(H2,23,24,28)
• InChIKey: QUCSACPLUNVVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9465691
• LogD (pH = 7.4): 1.9465817
• Log P: 1.9466298
• Molar Refractivity: 117.2096 cm^3
• Polarizability: 38.445686 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: 1.44
• LOG S: -6.46
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 4