2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 866003
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c(nn(c1C)C)C)C(N1CCN(c2c(OCC)cccc2)CC1)C(=O)O
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(c1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-5-27-17-9-7-6-8-16(17)23-10-12-24(13-11-23)19(20(25)26)18-14(2)21-22(4)15(18)3/h6-9,19H,5,10-13H2,1-4H3,(H,25,26)
• InChIKey: OGSWQLVVLPLGGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: [4-(2-ethoxyphenyl)piperazin-1-yl](trimethylpyrazol-4-yl)acetic acid
• Synonyms: [4-(2-ethoxyphenyl)piperazin-1-yl](1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0097561
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41910475
• LogD (pH = 7.4): -0.48468274
• Log P: -0.4196077
• Molar Refractivity: 116.8356 cm^3
• Polarizability: 39.880432 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -6.36
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6