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

• ChemBase ID: 386479
• Molecular Formular: C16H29N5
• Molecular Mass: 291.43496
• Monoisotopic Mass: 291.24229595
• SMILES: c1(c(nn(c1)CCC)C)CN1CC2N(CC1)CCN(C2)C
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN2C(C1)CN(CC2)C)C
• InChI: InChI=1S/C16H29N5/c1-4-5-21-11-15(14(2)17-21)10-19-7-9-20-8-6-18(3)12-16(20)13-19/h11,16H,4-10,12-13H2,1-3H3
• InChIKey: CXNUIIAGFYRCHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-propyl-1H-pyrazole
• IUPAC Traditional name: 3-methyl-4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1-propylpyrazole
• Synonyms: 2-methyl-8-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]octahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8088362
• LogD (pH = 7.4): -0.49855244
• Log P: 1.1072094
• Molar Refractivity: 99.1386 cm^3
• Polarizability: 34.04025 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -1.95
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4