1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(oxan-4-yl)piperazine

• ChemBase ID: 552339
• Molecular Formular: C17H28N4O2
• Molecular Mass: 320.42982
• Monoisotopic Mass: 320.22122616
• SMILES: c1(C(=O)N2CCN(CC2)C2CCOCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H28N4O2/c1-3-6-21-13-16(14(2)18-21)17(22)20-9-7-19(8-10-20)15-4-11-23-12-5-15/h13,15H,3-12H2,1-2H3
• InChIKey: SODFLGKZBUSETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-(oxan-4-yl)piperazine
• IUPAC Traditional name: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-(oxan-4-yl)piperazine
• Synonyms: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5292009
• LogD (pH = 7.4): 0.13061821
• Log P: 0.5181045
• Molar Refractivity: 102.2229 cm^3
• Polarizability: 34.528828 Å^3
• Polar Surface Area: 50.6 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: 2.09
• LOG S: -3.32
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4