N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 748185
• Molecular Formular: C15H14N6OS
• Molecular Mass: 326.37626
• Monoisotopic Mass: 326.0949801
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H14N6OS/c22-14(12-10-20-8-9-23-15(20)17-12)16-6-3-7-21-13-5-2-1-4-11(13)18-19-21/h1-2,4-5,8-10H,3,6-7H2,(H,16,22)
• InChIKey: JEQCRSHWOYEOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5667739
• LogD (pH = 7.4): 1.5668099
• Log P: 1.5668105
• Molar Refractivity: 109.286 cm^3
• Polarizability: 33.39106 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.82
• LOG S: -5.1
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5