1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(3-methoxyphenyl)piperazine

• ChemBase ID: 494548
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-5-25-20(14-17(22-25)13-16(2)3)21(26)24-11-9-23(10-12-24)18-7-6-8-19(15-18)27-4/h6-8,14-16H,5,9-13H2,1-4H3
• InChIKey: GCOXTGHREROKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(3-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(3-methoxyphenyl)piperazine
• Synonyms: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(3-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.119557
• LogD (pH = 7.4): 3.1199644
• Log P: 3.1199696
• Molar Refractivity: 119.8391 cm^3
• Polarizability: 40.755016 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.69
• LOG S: -3.34
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6