N-[2-(adamantan-1-yl)propan-2-yl]-3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]benzamide

• ChemBase ID: 386745
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: C12(C(NC(=O)c3cc(n4ncc(c4)NC(=O)COC)ccc3)(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)NC(C12CC3CC(C2)CC(C1)C3)(C)C
• InChI: InChI=1S/C26H34N4O3/c1-25(2,26-11-17-7-18(12-26)9-19(8-17)13-26)29-24(32)20-5-4-6-22(10-20)30-15-21(14-27-30)28-23(31)16-33-3/h4-6,10,14-15,17-19H,7-9,11-13,16H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: PDNCUXZYHLXORZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(adamantan-1-yl)propan-2-yl]-3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]benzamide
• IUPAC Traditional name: N-[2-(adamantan-1-yl)propan-2-yl]-3-[4-(2-methoxyacetamido)pyrazol-1-yl]benzamide
• Synonyms: N-[1-(1-adamantyl)-1-methylethyl]-3-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.09092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3200006
• LogD (pH = 7.4): 3.3199267
• Log P: 3.320011
• Molar Refractivity: 128.9527 cm^3
• Polarizability: 49.407555 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.23
• LOG S: -6.38
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6