1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase ID: 661735
• Molecular Formular: C18H30N4OS
• Molecular Mass: 350.522
• Monoisotopic Mass: 350.2140326
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)C1CCSCC1)C(C)C
• InChI: InChI=1S/C18H30N4OS/c1-4-22-17(13-16(19-22)14(2)3)18(23)21-9-7-20(8-10-21)15-5-11-24-12-6-15/h13-15H,4-12H2,1-3H3
• InChIKey: JJIRRKPGUVGOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(thian-4-yl)piperazine
• Synonyms: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6123075
• Log P: 2.0505795
• Molar Refractivity: 112.7554 cm^3
• Polarizability: 38.72788 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07576956

供应商提供(Chembridge)

• Log P: 1.06
• LOG S: -2.66
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0