3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 568131
• Molecular Formular: C17H28N4OS
• Molecular Mass: 336.49542
• Monoisotopic Mass: 336.19838254
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCN(CC1)C1CCSCC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H28N4OS/c1-13-14(2)18-19-16(13)3-4-17(22)21-9-7-20(8-10-21)15-5-11-23-12-6-15/h15H,3-12H2,1-2H3,(H,18,19)
• InChIKey: ILAYVRKBXUBDSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0883266
• LogD (pH = 7.4): 0.66274816
• Log P: 1.2868347
• Molar Refractivity: 97.5399 cm^3
• Polarizability: 37.100044 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.32
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4