N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 439270
• Molecular Formular: C15H19N7OS
• Molecular Mass: 345.42266
• Monoisotopic Mass: 345.13717926
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H19N7OS/c23-14(17-7-12-9-21-4-5-24-15(21)18-12)13-10-22(20-19-13)8-11-2-1-3-16-6-11/h4-5,9-11,16H,1-3,6-8H2,(H,17,23)
• InChIKey: BLFGTDWPLWBBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.558207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9887621
• LogD (pH = 7.4): -2.5066104
• Log P: 0.07212441
• Molar Refractivity: 113.3419 cm^3
• Polarizability: 34.031624 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: 5
• H Donor: 2
• Log P: -0.26
• LOG S: -2.81
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 5