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

• ChemBase ID: 648448
• Molecular Formular: C15H24N4O4
• Molecular Mass: 324.37546
• Monoisotopic Mass: 324.17975527
• SMILES: c1(c(nn(c1C)C)C)C(N1CCN(C(=O)OCC)CC1)C(=O)O
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(c1c(C)nn(c1C)C)C(=O)O
• InChI: InChI=1S/C15H24N4O4/c1-5-23-15(22)19-8-6-18(7-9-19)13(14(20)21)12-10(2)16-17(4)11(12)3/h13H,5-9H2,1-4H3,(H,20,21)
• InChIKey: CSIJBELCLJKRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0708894
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2399998
• LogD (pH = 7.4): -2.582798
• Log P: -2.2351682
• Molar Refractivity: 95.7687 cm^3
• Polarizability: 32.29627 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -4.36
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5