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

• ChemBase ID: 762133
• Molecular Formular: C21H26FN7O
• Molecular Mass: 411.4758432
• Monoisotopic Mass: 411.21828671
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)CC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C21H26FN7O/c1-2-28-15-16(13-24-28)14-27-10-7-19(8-11-27)29-20(6-9-23-29)26-21(30)25-18-5-3-4-17(22)12-18/h3-6,9,12-13,15,19H,2,7-8,10-11,14H2,1H3,(H2,25,26,30)
• InChIKey: OHWPXOPWYULNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0528174
• LogD (pH = 7.4): 1.6966667
• Log P: 2.3144555
• Molar Refractivity: 138.1416 cm^3
• Polarizability: 42.352715 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.27
• LOG S: -5.92
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 5