1-(2,2-dimethoxyethyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase ID: 701491
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: c1(C(=O)N2CCN(CC(OC)OC)CC2)[nH]nc(c1)C
• Canonical SMILES: COC(CN1CCN(CC1)C(=O)c1[nH]nc(c1)C)OC
• InChI: InChI=1S/C13H22N4O3/c1-10-8-11(15-14-10)13(18)17-6-4-16(5-7-17)9-12(19-2)20-3/h8,12H,4-7,9H2,1-3H3,(H,14,15)
• InChIKey: OSKWLOQHGVEOQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethoxyethyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(2,2-dimethoxyethyl)-4-(5-methyl-2H-pyrazole-3-carbonyl)piperazine
• Synonyms: 1-(2,2-dimethoxyethyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1533251
• LogD (pH = 7.4): -0.32852054
• Log P: -0.29415983
• Molar Refractivity: 75.9609 cm^3
• Polarizability: 28.711851 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.34
• LOG S: -1.43
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5