N-[1-({[1-(adamantan-1-yl)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

• ChemBase ID: 863821
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: C12(C(NC(=O)Cn3ncc(c3)NC(=O)COc3ccccc3)CC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CCC(C12CC3CC(C2)CC(C1)C3)NC(=O)Cn1ncc(c1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-2-23(26-11-18-8-19(12-26)10-20(9-18)13-26)29-24(31)16-30-15-21(14-27-30)28-25(32)17-33-22-6-4-3-5-7-22/h3-7,14-15,18-20,23H,2,8-13,16-17H2,1H3,(H,28,32)(H,29,31)
• InChIKey: MMTHGTKYWUIMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[1-(adamantan-1-yl)propyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[1-({[1-(adamantan-1-yl)propyl]carbamoyl}methyl)pyrazol-4-yl]-2-phenoxyacetamide
• Synonyms: N-[1-(2-{[1-(1-adamantyl)propyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.102836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4154055
• LogD (pH = 7.4): 3.4153414
• Log P: 3.4154236
• Molar Refractivity: 137.7173 cm^3
• Polarizability: 48.939327 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.42
• LOG S: -5.97
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8