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

• ChemBase ID: 613757
• Molecular Formular: C15H14N6OS2
• Molecular Mass: 358.44126
• Monoisotopic Mass: 358.0670511
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1cc(n[nH]1)c1sc(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C15H14N6OS2/c1-8-3-4-13(24-8)10-5-11(20-19-10)14(22)17-9(2)12-6-21-15(18-12)23-7-16-21/h3-7,9H,1-2H3,(H,17,22)(H,19,20)
• InChIKey: ZBDBXONDJGVPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.985009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.911372
• LogD (pH = 7.4): 2.9011145
• Log P: 2.9119925
• Molar Refractivity: 114.4438 cm^3
• Polarizability: 35.454296 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.85
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4