3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(1-propyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 647445
• Molecular Formular: C14H19N7OS
• Molecular Mass: 333.41196
• Monoisotopic Mass: 333.13717926
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)Nc1nnn(c1)CCC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C14H19N7OS/c1-4-5-20-8-12(18-19-20)17-13(22)15-6-11-7-21-9(2)10(3)23-14(21)16-11/h7-8H,4-6H2,1-3H3,(H2,15,17,22)
• InChIKey: AAIWTMNFGIEAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(1-propyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(1-propyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-N'-(1-propyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.911565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0479367
• LogD (pH = 7.4): 2.0925028
• Log P: 2.093231
• Molar Refractivity: 113.0917 cm^3
• Polarizability: 32.57937 Å^3
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -3.62
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 5