4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 747231
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H18N4O3/c1-16-5-6-17(7-10(16)13(19)20)12(18)11-8-3-2-4-9(8)14-15-11/h10H,2-7H2,1H3,(H,14,15)(H,19,20)
• InChIKey: LJFRRDRZIRLZLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-methylpiperazine-2-carboxylic acid
• Synonyms: 1-methyl-4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2515284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3926115
• LogD (pH = 7.4): -2.6911297
• Log P: -2.3869336
• Molar Refractivity: 73.0379 cm^3
• Polarizability: 27.08026 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.92
• LOG S: -3.82
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2