3-(4-benzoylpiperazine-1-carbonyl)-1H-pyrazol-5-amine

• ChemBase ID: 496190
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(cc([nH]n1)N)C(=O)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)N1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C15H17N5O2/c16-13-10-12(17-18-13)15(22)20-8-6-19(7-9-20)14(21)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H3,16,17,18)
• InChIKey: QLZVPFOWBPNRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzoylpiperazine-1-carbonyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-benzoylpiperazine-1-carbonyl)-2H-pyrazol-3-amine
• Synonyms: 3-[(4-benzoylpiperazin-1-yl)carbonyl]-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14975803
• LogD (pH = 7.4): 0.14959028
• Log P: 0.14982598
• Molar Refractivity: 83.1907 cm^3
• Polarizability: 30.223045 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.03
• LOG S: -2.72
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 2