4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid

• ChemBase ID: 348124
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H24N4O2/c20-15(21)13-10-19(7-6-16-13)9-12-8-17-18-14(12)11-4-2-1-3-5-11/h8,11,13,16H,1-7,9-10H2,(H,17,18)(H,20,21)
• InChIKey: FDNLDRSCSDDXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid
• Synonyms: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.54068357
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.86846316
• LogD (pH = 7.4): -0.87085444
• Log P: -0.8666382
• Molar Refractivity: 80.6671 cm^3
• Polarizability: 31.270372 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.74
• LOG S: -4.89
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 4