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

• ChemBase ID: 692477
• Molecular Formular: C16H23N5S
• Molecular Mass: 317.45232
• Monoisotopic Mass: 317.16741676
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(s1)c1ccn[nH]1
• InChI: InChI=1S/C16H23N5S/c1-19-6-8-21-9-7-20(11-13(21)10-19)12-14-2-3-16(22-14)15-4-5-17-18-15/h2-5,13H,6-12H2,1H3,(H,17,18)
• InChIKey: KRJASVFJHYWATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.130622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0840964
• LogD (pH = 7.4): -0.2696316
• Log P: 1.159612
• Molar Refractivity: 91.7462 cm^3
• Polarizability: 36.44556 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -2.86
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 3