4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 659380
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C18H24N4O2/c1-13-9-14(2)15(16(10-13)22-6-4-5-19-22)11-21-8-7-20(3)17(12-21)18(23)24/h4-6,9-10,17H,7-8,11-12H2,1-3H3,(H,23,24)
• InChIKey: JBZUPFLEFCDJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5390568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1700778
• LogD (pH = 7.4): -0.17242908
• Log P: -0.16619118
• Molar Refractivity: 94.9248 cm^3
• Polarizability: 36.655327 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -4.95
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4