methyl 4-{4-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]piperazin-1-yl}benzoate

• ChemBase ID: 545300
• Molecular Formular: C17H19ClN4O3
• Molecular Mass: 362.81076
• Monoisotopic Mass: 362.11456817
• SMILES: n1(ncc(c1)Cl)CC(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c1-25-17(24)13-2-4-15(5-3-13)20-6-8-21(9-7-20)16(23)12-22-11-14(18)10-19-22/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: XFENOUVHIKYCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{4-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]piperazin-1-yl}benzoate
• IUPAC Traditional name: methyl 4-{4-[2-(4-chloropyrazol-1-yl)acetyl]piperazin-1-yl}benzoate
• Synonyms: methyl 4-{4-[(4-chloro-1H-pyrazol-1-yl)acetyl]-1-piperazinyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8652152
• LogD (pH = 7.4): 1.8652595
• Log P: 1.8652601
• Molar Refractivity: 106.0403 cm^3
• Polarizability: 35.79106 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.77
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5