N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 704454
• Molecular Formular: C14H18N6O2S
• Molecular Mass: 334.39672
• Monoisotopic Mass: 334.12119485
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: CC(c1nncn1CCCOC)NC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H18N6O2S/c1-10(12-18-15-9-20(12)4-3-6-22-2)16-13(21)11-8-19-5-7-23-14(19)17-11/h5,7-10H,3-4,6H2,1-2H3,(H,16,21)
• InChIKey: OZXWRXJBGMFMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.174914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22258386
• LogD (pH = 7.4): -0.22244202
• Log P: -0.22244015
• Molar Refractivity: 99.5256 cm^3
• Polarizability: 32.129375 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -2.68
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 7