N-[1-(1-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide

• ChemBase ID: 604838
• Molecular Formular: C23H29ClN6O
• Molecular Mass: 440.96896
• Monoisotopic Mass: 440.20913726
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2c(Cl)cccc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1ccccc1Cl)C
• InChI: InChI=1S/C23H29ClN6O/c1-17(2)13-23(31)27-22-7-10-25-30(22)19-8-11-28(12-9-19)15-18-14-26-29(16-18)21-6-4-3-5-20(21)24/h3-7,10,14,16-17,19H,8-9,11-13,15H2,1-2H3,(H,27,31)
• InChIKey: CWFNTAMLCYOFRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.519818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2112238
• LogD (pH = 7.4): 2.9646723
• Log P: 3.6013732
• Molar Refractivity: 136.0844 cm^3
• Polarizability: 47.855072 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.95
• LOG S: -6.65
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6