N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 694002
• Molecular Formular: C15H14N6O2S
• Molecular Mass: 342.37566
• Monoisotopic Mass: 342.08989472
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1cc(n[nH]1)c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C15H14N6O2S/c1-8-3-4-13(23-8)10-5-11(20-19-10)14(22)17-9(2)12-6-21-15(18-12)24-7-16-21/h3-7,9H,1-2H3,(H,17,22)(H,19,20)
• InChIKey: BLICASMBPIUPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.686725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7480378
• LogD (pH = 7.4): 1.7274525
• Log P: 1.7487916
• Molar Refractivity: 110.0382 cm^3
• Polarizability: 33.6781 Å^3
• Polar Surface Area: 101.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.29
• Polar Surface Area: 101.11 Å^2
• Rotatable Bonds: 4