2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenyl]acetic acid

• ChemBase ID: 485128
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1(C(=O)OCC)CCN(C(c2cc(c3[nH]ncc3)ccc2)C(=O)O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(c1cccc(c1)c1ccn[nH]1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-2-26-18(25)22-10-8-21(9-11-22)16(17(23)24)14-5-3-4-13(12-14)15-6-7-19-20-15/h3-7,12,16H,2,8-11H2,1H3,(H,19,20)(H,23,24)
• InChIKey: OLIGYPMDCBGOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9852272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1597345
• LogD (pH = 7.4): -1.370237
• Log P: -1.1575501
• Molar Refractivity: 95.8252 cm^3
• Polarizability: 37.863667 Å^3
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.99
• LOG S: -5.58
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 6