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

• ChemBase ID: 328372
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCCc1nc2n(c1)ccs2
• InChI: InChI=1S/C17H22N6OS/c24-16(18-7-6-14-11-22-8-9-25-17(22)19-14)15-12-23(21-20-15)10-13-4-2-1-3-5-13/h8-9,11-13H,1-7,10H2,(H,18,24)
• InChIKey: CQNHOQPRHGMPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.438122
• LogD (pH = 7.4): 2.4573731
• Log P: 2.4576426
• Molar Refractivity: 118.9107 cm^3
• Polarizability: 36.16346 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.29
• LOG S: -5.55
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6