ethyl 4-{3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]benzoyl}piperazine-1-carboxylate

• ChemBase ID: 323938
• Molecular Formular: C20H25N5O5
• Molecular Mass: 415.443
• Monoisotopic Mass: 415.18556893
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CCN(C(=O)OCC)CC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cccc(c1)n1ncc(c1)NC(=O)COC
• InChI: InChI=1S/C20H25N5O5/c1-3-30-20(28)24-9-7-23(8-10-24)19(27)15-5-4-6-17(11-15)25-13-16(12-21-25)22-18(26)14-29-2/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,22,26)
• InChIKey: ZWYTZFKPNWWYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]benzoyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{3-[4-(2-methoxyacetamido)pyrazol-1-yl]benzoyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-(3-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}benzoyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47074872
• LogD (pH = 7.4): 0.4706744
• Log P: 0.4707586
• Molar Refractivity: 111.3014 cm^3
• Polarizability: 41.791626 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.54
• LOG S: -5.11
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 4