1-(3-methoxypropyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine

• ChemBase ID: 339179
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(C(=O)N2CCN(CC2)CCCOC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)CCCOC
• InChI: InChI=1S/C16H28N4O2/c1-4-6-20-14(2)15(13-17-20)16(21)19-10-8-18(9-11-19)7-5-12-22-3/h13H,4-12H2,1-3H3
• InChIKey: IEJMJYSSTUKMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropyl)-4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(3-methoxypropyl)-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazine
• Synonyms: 1-(3-methoxypropyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0883973
• LogD (pH = 7.4): 0.4156627
• Log P: 0.63809377
• Molar Refractivity: 100.2145 cm^3
• Polarizability: 33.415386 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.47
• LOG S: -1.85
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7