1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(oxan-4-yl)piperazine

• ChemBase ID: 747825
• Molecular Formular: C16H27ClN4O
• Molecular Mass: 326.86478
• Monoisotopic Mass: 326.18733918
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCN(C2CCOCC2)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCN(CC1)C1CCOCC1)Cl)C
• InChI: InChI=1S/C16H27ClN4O/c1-3-15-14(16(17)19(2)18-15)12-20-6-8-21(9-7-20)13-4-10-22-11-5-13/h13H,3-12H2,1-2H3
• InChIKey: CKEYFKYBFROLRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(oxan-4-yl)piperazine
• IUPAC Traditional name: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(oxan-4-yl)piperazine
• Synonyms: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6953915
• LogD (pH = 7.4): 0.021384269
• Log P: 1.3017696
• Molar Refractivity: 102.054 cm^3
• Polarizability: 35.112823 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -2.81
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4