N-ethyl-2-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}acetamide

• ChemBase ID: 696311
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1(c(ccn1)CN1CCN(CC(=O)NCC)CC1)c1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H25N5O/c1-2-19-18(24)15-22-12-10-21(11-13-22)14-17-8-9-20-23(17)16-6-4-3-5-7-16/h3-9H,2,10-15H2,1H3,(H,19,24)
• InChIKey: XOEIXTQPXLADJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-{4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl}acetamide
• Synonyms: N-ethyl-2-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]-1-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.437035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.41341117
• LogD (pH = 7.4): 0.89497095
• Log P: 1.0191065
• Molar Refractivity: 96.4421 cm^3
• Polarizability: 37.516426 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: 1.07
• LOG S: -2.5
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6