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

• ChemBase ID: 501309
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H14N6OS/c1-7(10-5-19-13(16-10)21-6-14-19)15-12(20)11-8-3-2-4-9(8)17-18-11/h5-7H,2-4H2,1H3,(H,15,20)(H,17,18)
• InChIKey: NKSUAXHSNUCLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.999256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6930557
• LogD (pH = 7.4): 1.6935292
• Log P: 1.6935363
• Molar Refractivity: 100.3966 cm^3
• Polarizability: 28.781157 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -2.83
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 3