1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 780336
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(C(=O)N2CCN(C(=O)c3[nH]ccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C16H21N5O2/c1-2-4-12-11-14(19-18-12)16(23)21-9-7-20(8-10-21)15(22)13-5-3-6-17-13/h3,5-6,11,17H,2,4,7-10H2,1H3,(H,18,19)
• InChIKey: QQXZYGBDVSPBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(5-propyl-2H-pyrazole-3-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7667
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.699827
• LogD (pH = 7.4): 0.698153
• Log P: 0.6999716
• Molar Refractivity: 87.9422 cm^3
• Polarizability: 32.24202 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.98
• LOG S: -1.12
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4