N-[1-(1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase ID: 442594
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2ccc(cc2)C)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N6O/c1-17-2-6-20(7-3-17)28-16-18(14-25-28)15-27-12-9-21(10-13-27)29-22(8-11-24-29)26-23(30)19-4-5-19/h2-3,6-8,11,14,16,19,21H,4-5,9-10,12-13,15H2,1H3,(H,26,30)
• InChIKey: RONWQJSGASFTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(1-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]cyclopropanecarboxamide
• Synonyms: N-[1-(1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42248973
• LogD (pH = 7.4): 2.1827826
• Log P: 2.8584225
• Molar Refractivity: 129.9435 cm^3
• Polarizability: 45.170235 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.44
• LOG S: -6.45
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6