2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N-ethylacetamide

• ChemBase ID: 534266
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: n1(ncc(c1)CN1CCN(CC(=O)NCC)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H24ClN5O/c1-2-20-18(25)14-23-8-6-22(7-9-23)12-15-11-21-24(13-15)17-5-3-4-16(19)10-17/h3-5,10-11,13H,2,6-9,12,14H2,1H3,(H,20,25)
• InChIKey: AQSHVLBWWMTYBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• IUPAC Traditional name: 2-(4-{[1-(3-chlorophenyl)pyrazol-4-yl]methyl}piperazin-1-yl)-N-ethylacetamide
• Synonyms: 2-(4-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19658487
• LogD (pH = 7.4): 1.5584618
• Log P: 1.70315
• Molar Refractivity: 101.3694 cm^3
• Polarizability: 39.37205 Å^3
• Polar Surface Area: 53.4 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: 1.67
• LOG S: -3.27
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6