N-{1-[1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxy-2-phenylacetamide

• ChemBase ID: 413161
• Molecular Formular: C23H28N6O3
• Molecular Mass: 436.50682
• Monoisotopic Mass: 436.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cn(nc2)CC)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C23H28N6O3/c1-3-28-16-18(15-25-28)23(31)27-13-10-19(11-14-27)29-20(9-12-24-29)26-22(30)21(32-2)17-7-5-4-6-8-17/h4-9,12,15-16,19,21H,3,10-11,13-14H2,1-2H3,(H,26,30)
• InChIKey: ILVDQHXJYQFBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3828754
• LogD (pH = 7.4): 1.382955
• Log P: 1.382958
• Molar Refractivity: 143.9338 cm^3
• Polarizability: 45.494164 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.67
• LOG S: -5.9
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 5