N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 348565
• Molecular Formular: C16H22N8OS
• Molecular Mass: 374.46388
• Monoisotopic Mass: 374.16372836
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CC(c1nc2n(c1)ccs2)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H22N8OS/c1-12(13-10-23-8-9-26-16(23)19-13)18-15(25)14-11-24(21-20-14)7-6-22-4-2-17-3-5-22/h8-12,17H,2-7H2,1H3,(H,18,25)
• InChIKey: RSWQVBWYSXNNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.650815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.997469
• LogD (pH = 7.4): -1.6664065
• Log P: 0.15782706
• Molar Refractivity: 121.7347 cm^3
• Polarizability: 37.39007 Å^3
• Polar Surface Area: 92.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.66
• LOG S: -2.49
• Polar Surface Area: 92.38 Å^2
• Rotatable Bonds: 6