4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}benzamide

• ChemBase ID: 572791
• Molecular Formular: C26H30N4O4
• Molecular Mass: 462.5408
• Monoisotopic Mass: 462.22670546
• SMILES: n1(ncc(c1)NC(=O)COC)c1ccc(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)cc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C26H30N4O4/c1-33-17-24(31)29-21-15-28-30(16-21)22-9-5-19(6-10-22)25(32)27-18-26(13-3-4-14-26)20-7-11-23(34-2)12-8-20/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H,27,32)(H,29,31)
• InChIKey: IMJBWKFJLGPPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}benzamide
• IUPAC Traditional name: 4-[4-(2-methoxyacetamido)pyrazol-1-yl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}benzamide
• Synonyms: 4-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.09093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2208076
• LogD (pH = 7.4): 3.2207334
• Log P: 3.2208176
• Molar Refractivity: 131.8115 cm^3
• Polarizability: 50.084366 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.82
• LOG S: -6.35
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7