1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 704486
• Molecular Formular: C16H22ClN5O
• Molecular Mass: 335.83178
• Monoisotopic Mass: 335.15128803
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)C(=O)c1ccc[nH]1)Cl)C
• InChI: InChI=1S/C16H22ClN5O/c1-3-13-12(15(17)20(2)19-13)11-21-7-9-22(10-8-21)16(23)14-5-4-6-18-14/h4-6,18H,3,7-11H2,1-2H3
• InChIKey: OQYFOUWZSFWGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.57737 Å^3
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.757144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0390025
• LogD (pH = 7.4): 1.4138778
• Log P: 1.4215376
• Molar Refractivity: 103.1565 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: -0.11
• LOG S: -2.87