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

• ChemBase ID: 438576
• Molecular Formular: C22H26FN7O2
• Molecular Mass: 439.4859432
• Monoisotopic Mass: 439.21320133
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC(n2c(NC(=O)Nc3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H26FN7O2/c1-3-16-14-19(28(2)27-16)21(31)29-11-8-18(9-12-29)30-20(7-10-24-30)26-22(32)25-17-6-4-5-15(23)13-17/h4-7,10,13-14,18H,3,8-9,11-12H2,1-2H3,(H2,25,26,32)
• InChIKey: RBCRCAKJTJNDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC Traditional name: 3-{2-[1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• Synonyms: N-(1-{1-[(3-ethyl-1-methyl-1H-pyrazol-5-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): 2.0659952
• LogD (pH = 7.4): 2.066101
• Log P: 2.0661502
• Molar Refractivity: 142.818 cm^3
• Polarizability: 43.724987 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: 1.69
• LOG S: -7.61
• Polar Surface Area: 97.08 Å^2
• Rotatable Bonds: 4