1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-(1,3-thiazol-2-yl)piperazine

• ChemBase ID: 556580
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCN(c2nccs2)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C16H17N5O2S/c1-11-2-3-14(23-11)12-10-13(19-18-12)15(22)20-5-7-21(8-6-20)16-17-4-9-24-16/h2-4,9-10H,5-8H2,1H3,(H,18,19)
• InChIKey: LFUISPPEAPFUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]-4-(1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4-(1,3-thiazol-2-yl)piperazine
• Synonyms: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-(1,3-thiazol-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.664608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8675566
• LogD (pH = 7.4): 1.8471497
• Log P: 1.8695896
• Molar Refractivity: 92.0298 cm^3
• Polarizability: 34.74502 Å^3
• Polar Surface Area: 78.26 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: -0.11
• LOG S: -2.92
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 3