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

• ChemBase ID: 864664
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-6-26-21(14-18(23-26)13-16(2)3)22(27)25-12-11-24(15-17(25)4)19-7-9-20(28-5)10-8-19/h7-10,14,16-17H,6,11-13,15H2,1-5H3
• InChIKey: YEJOBPNBSLGTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5170138
• LogD (pH = 7.4): 3.5362933
• Log P: 3.5365448
• Molar Refractivity: 124.2579 cm^3
• Polarizability: 42.594364 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: 2.08
• LOG S: -3.78
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6