1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 550065
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)C(=O)c1ccc[nH]1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-23-16(12-15(20-23)13(2)3)18(25)22-10-8-21(9-11-22)17(24)14-6-5-7-19-14/h5-7,12-13,19H,4,8-11H2,1-3H3
• InChIKey: KEPHRODZUBTRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2788043
• LogD (pH = 7.4): 1.2788723
• Log P: 1.2788732
• Molar Refractivity: 107.8803 cm^3
• Polarizability: 35.830868 Å^3
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.78
• LOG S: -1.49
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4