N-{1-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase ID: 845356
• Molecular Formular: C23H28N6O2
• Molecular Mass: 420.50742
• Monoisotopic Mass: 420.22737417
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CCC(n2c(NC(=O)c3c(C)cccc3)ccn2)CC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C23H28N6O2/c1-4-17-15-20(27(3)26-17)23(31)28-13-10-18(11-14-28)29-21(9-12-24-29)25-22(30)19-8-6-5-7-16(19)2/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,25,30)
• InChIKey: CASIBMVBJMQIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{2-[1-(5-ethyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• Synonyms: N-(1-{1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3831806
• LogD (pH = 7.4): 2.383343
• Log P: 2.3833451
• Molar Refractivity: 143.1815 cm^3
• Polarizability: 44.61133 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -6.94
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4