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

• ChemBase ID: 608209
• Molecular Formular: C22H28FN7O
• Molecular Mass: 425.5024232
• Monoisotopic Mass: 425.23393677
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)CC)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H28FN7O/c1-3-29-16(2)17(14-25-29)15-28-11-8-20(9-12-28)30-21(7-10-24-30)27-22(31)26-19-6-4-5-18(23)13-19/h4-7,10,13-14,20H,3,8-9,11-12,15H2,1-2H3,(H2,26,27,31)
• InChIKey: JYQDEZQKBHRIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.34127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0659266
• LogD (pH = 7.4): 1.7070543
• Log P: 2.5140166
• Molar Refractivity: 143.2913 cm^3
• Polarizability: 44.110905 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: 2.49
• LOG S: -6.25
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 5