3,5-dimethyl-1-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)-1H-pyrazole

• ChemBase ID: 863301
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CC3N(CC2)CCN(C3)C)ccc1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C20H27N5O/c1-15-11-16(2)25(21-15)18-6-4-5-17(12-18)20(26)24-10-9-23-8-7-22(3)13-19(23)14-24/h4-6,11-12,19H,7-10,13-14H2,1-3H3
• InChIKey: PSXQREGCXLPCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-(3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)pyrazole
• Synonyms: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8831697
• LogD (pH = 7.4): 0.8592903
• Log P: 1.4419944
• Molar Refractivity: 104.8031 cm^3
• Polarizability: 40.093185 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.59
• LOG S: -3.99
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 2