methyl 4-{4-[4-(1H-pyrazol-1-yl)butanoyl]piperazin-1-yl}benzoate

• ChemBase ID: 322738
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CCCn2nccc2)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C19H24N4O3/c1-26-19(25)16-5-7-17(8-6-16)21-12-14-22(15-13-21)18(24)4-2-10-23-11-3-9-20-23/h3,5-9,11H,2,4,10,12-15H2,1H3
• InChIKey: ZEXKTHWFRRLTKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[4-(1H-pyrazol-1-yl)butanoyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[4-(pyrazol-1-yl)butanoyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-{4-[4-(1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7867205
• LogD (pH = 7.4): 1.7868873
• Log P: 1.7868894
• Molar Refractivity: 110.6899 cm^3
• Polarizability: 37.51939 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -3.24
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7