4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-5-(thiophen-2-yl)-1H-pyrazole

• ChemBase ID: 701974
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c1(c(c2sccc2)[nH]nc1)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1cn[nH]c1c1cccs1
• InChI: InChI=1S/C16H21N5OS/c1-19-4-5-20-6-7-21(11-12(20)10-19)16(22)13-9-17-18-15(13)14-3-2-8-23-14/h2-3,8-9,12H,4-7,10-11H2,1H3,(H,17,18)
• InChIKey: BYRKPKQQGXACTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-5-(thiophen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-3-(thiophen-2-yl)-2H-pyrazole
• Synonyms: 2-methyl-8-{[5-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}octahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.731641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5992874
• LogD (pH = 7.4): 0.10766996
• Log P: 0.3791176
• Molar Refractivity: 92.2912 cm^3
• Polarizability: 35.911945 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.53
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2