2-{1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase ID: 441426
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C16H16N4O2S/c1-10-4-5-14(22-10)11-9-12(19-18-11)16(21)20-7-2-3-13(20)15-17-6-8-23-15/h4-6,8-9,13H,2-3,7H2,1H3,(H,18,19)
• InChIKey: IHAZIRWYHZRLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.655664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8620309
• LogD (pH = 7.4): 1.8396195
• Log P: 1.8624932
• Molar Refractivity: 87.2338 cm^3
• Polarizability: 33.59882 Å^3
• Polar Surface Area: 75.02 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: 0.91
• LOG S: -2.37
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3