5-chloro-1,3-dimethyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1H-pyrazole

• ChemBase ID: 456449
• Molecular Formular: C13H22ClN5O2S
• Molecular Mass: 347.86408
• Monoisotopic Mass: 347.11827365
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H22ClN5O2S/c1-10-12(13(14)17(3)15-10)22(20,21)19-7-6-18-5-4-16(2)8-11(18)9-19/h11H,4-9H2,1-3H3
• InChIKey: YHYCSTPJLKHJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-dimethyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-1H-pyrazole
• IUPAC Traditional name: 5-chloro-1,3-dimethyl-4-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-ylsulfonyl}pyrazole
• Synonyms: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.897467
• LogD (pH = 7.4): -0.50111145
• Log P: -0.3410795
• Molar Refractivity: 98.0805 cm^3
• Polarizability: 34.296093 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -1.79
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 1