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

• ChemBase ID: 473712
• Molecular Formular: C16H21N7O2S
• Molecular Mass: 375.44864
• Monoisotopic Mass: 375.14774395
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCc1nc2n(c1)ccs2)CC
• InChI: InChI=1S/C16H21N7O2S/c1-3-21(4-2)14(24)11-23-10-13(19-20-23)15(25)17-6-5-12-9-22-7-8-26-16(22)18-12/h7-10H,3-6,11H2,1-2H3,(H,17,25)
• InChIKey: KIYZEMUBQYXRQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.709818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15588485
• LogD (pH = 7.4): 0.17509843
• Log P: 0.17536813
• Molar Refractivity: 120.3631 cm^3
• Polarizability: 36.407017 Å^3
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.37
• LOG S: -4.06
• Polar Surface Area: 97.42 Å^2
• Rotatable Bonds: 6