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

• ChemBase ID: 494086
• Molecular Formular: C13H16N6O2S
• Molecular Mass: 320.37014
• Monoisotopic Mass: 320.10554478
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C13H16N6O2S/c1-9(11-17-14-8-19(11)3-5-21-2)15-12(20)10-7-18-4-6-22-13(18)16-10/h4,6-9H,3,5H2,1-2H3,(H,15,20)
• InChIKey: QURSBQUAIIMPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.173888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.28253976
• LogD (pH = 7.4): -0.2824017
• Log P: -0.2823999
• Molar Refractivity: 94.6602 cm^3
• Polarizability: 30.305958 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.4
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 6