2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1H-pyrazol-4-yl]acetamide

• ChemBase ID: 523306
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cn1ncc(c1)NC(=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C24H30N6O3/c1-33-22-9-3-2-7-19(22)15-23(31)27-20-16-26-29(17-20)18-24(32)30-13-5-4-8-21(30)10-14-28-12-6-11-25-28/h2-3,6-7,9,11-12,16-17,21H,4-5,8,10,13-15,18H2,1H3,(H,27,31)
• InChIKey: XJHLDUUBFURAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1H-pyrazol-4-yl]acetamide
• IUPAC Traditional name: 2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)pyrazol-4-yl]acetamide
• Synonyms: 2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-1H-pyrazol-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703778
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.633398
• LogD (pH = 7.4): 1.6335291
• Log P: 1.6335515
• Molar Refractivity: 148.3797 cm^3
• Polarizability: 47.60305 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.2
• LOG S: -5.82
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 8