1-(3-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazole-4-carbonyl)piperazine

• ChemBase ID: 690269
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)c2c[nH]nc2)CC(N(c2cc(OC)ccc2)CC1)(C)C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1(C)C)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C17H22N4O2/c1-17(2)12-20(16(22)13-10-18-19-11-13)7-8-21(17)14-5-4-6-15(9-14)23-3/h4-6,9-11H,7-8,12H2,1-3H3,(H,18,19)
• InChIKey: GKKOMRBPRDVHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazole-4-carbonyl)piperazine
• Synonyms: 1-(3-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrazol-4-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8527614
• LogD (pH = 7.4): 1.8519732
• Log P: 1.8531425
• Molar Refractivity: 90.686 cm^3
• Polarizability: 33.55605 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.42
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3