1-{3-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 553736
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H24N4O3/c1-14(25)15-4-2-6-18(10-15)27-13-16-11-19(22-21-16)20(26)24-9-8-23-7-3-5-17(23)12-24/h2,4,6,10-11,17H,3,5,7-9,12-13H2,1H3,(H,21,22)
• InChIKey: FIAYORSPMZXISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-pyrazol-5-yl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-2H-pyrazol-3-yl)methoxy]phenyl}ethanone
• Synonyms: 1-(3-{[3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.090053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4839499
• LogD (pH = 7.4): 0.27882004
• Log P: 1.1877459
• Molar Refractivity: 102.8626 cm^3
• Polarizability: 38.798897 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -2.96
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5