methyl 4-[4-(3-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzoate

• ChemBase ID: 592879
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H24N4O3/c1-3-4-17-16(13-20-21-17)18(24)23-11-9-22(10-12-23)15-7-5-14(6-8-15)19(25)26-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,21)
• InChIKey: HSBYKKYVXQOGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-(3-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzoate
• IUPAC Traditional name: methyl 4-[4-(3-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]benzoate
• Synonyms: methyl 4-{4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5934315
• LogD (pH = 7.4): 2.5935738
• Log P: 2.5936136
• Molar Refractivity: 101.0105 cm^3
• Polarizability: 37.234776 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.47
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6