N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 321709
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1nnn(c1)CC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C16H20N6O2S/c1-10-11(2)25-16-18-12(7-22(10)16)6-17-15(23)14-9-21(20-19-14)8-13-4-3-5-24-13/h7,9,13H,3-6,8H2,1-2H3,(H,17,23)
• InChIKey: HQKKFERJLYXVGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.528039
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3247526
• LogD (pH = 7.4): 1.369724
• Log P: 1.3703579
• Molar Refractivity: 116.927 cm^3
• Polarizability: 34.913456 Å^3
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.86
• LOG S: -4.97
• Polar Surface Area: 86.34 Å^2
• Rotatable Bonds: 5