2-[4-(1H-pyrazol-1-yl)phenyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 655590
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(N2CCN(C(C(=O)O)c3ccc(n4nccc4)cc3)CC2)ncccn1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)n1cccn1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H20N6O2/c26-18(27)17(15-3-5-16(6-4-15)25-10-2-9-22-25)23-11-13-24(14-12-23)19-20-7-1-8-21-19/h1-10,17H,11-14H2,(H,26,27)
• InChIKey: MKMSQHFFZXTQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.44610238
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.54101974
• LogD (pH = 7.4): -0.6031745
• Log P: -0.54121935
• Molar Refractivity: 101.9512 cm^3
• Polarizability: 38.70631 Å^3
• Polar Surface Area: 87.38 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: 2.59
• LOG S: -6.14
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5