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

• ChemBase ID: 508038
• Molecular Formular: C21H24FN7O2
• Molecular Mass: 425.4593632
• Monoisotopic Mass: 425.19755126
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cn(nc2)CC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C21H24FN7O2/c1-2-28-14-15(13-24-28)20(30)27-10-7-18(8-11-27)29-19(6-9-23-29)26-21(31)25-17-5-3-4-16(22)12-17/h3-6,9,12-14,18H,2,7-8,10-11H2,1H3,(H2,25,26,31)
• InChIKey: GJXMWDFQEQYGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6709776
• LogD (pH = 7.4): 1.6710029
• Log P: 1.671051
• Molar Refractivity: 138.4707 cm^3
• Polarizability: 41.97082 Å^3
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.42
• LOG S: -7.05
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 4