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

• ChemBase ID: 766233
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)n(nc(c1)CC(C)C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)12-17-13-19(23(4)22-17)21(26)25-11-10-24(14-16(25)3)18-8-6-7-9-20(18)27-5/h6-9,13,15-16H,10-12,14H2,1-5H3
• InChIKey: UDYJVFJSSHELGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.75613 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1792946
• LogD (pH = 7.4): 3.1797311
• Log P: 3.1797369
• Molar Refractivity: 119.5093 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -3.4