4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-phenylpiperazine-2-carboxylic acid

• ChemBase ID: 328487
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(C(=O)N2CC(N(CC2)c2ccccc2)C(=O)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(C(C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-9-22-12-16(14(2)20-22)18(24)21-10-11-23(17(13-21)19(25)26)15-7-5-4-6-8-15/h4-8,12,17H,3,9-11,13H2,1-2H3,(H,25,26)
• InChIKey: RIYXIUAWHHPMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1-phenylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(3-methyl-1-propylpyrazole-4-carbonyl)-1-phenylpiperazine-2-carboxylic acid
• Synonyms: 4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-phenyl-2-piperazinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8262346
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45109513
• LogD (pH = 7.4): -1.1169513
• Log P: 2.0328755
• Molar Refractivity: 110.0758 cm^3
• Polarizability: 36.938576 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.64
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5