N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 463422
• Molecular Formular: C15H18N6OS
• Molecular Mass: 330.40802
• Monoisotopic Mass: 330.12628023
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C15H18N6OS/c22-14(12-9-20-6-7-23-15(20)18-12)16-8-13-19-17-10-21(13)11-4-2-1-3-5-11/h6-7,9-11H,1-5,8H2,(H,16,22)
• InChIKey: YPDJMGUAMPMYRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.067245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9949377
• LogD (pH = 7.4): 0.99508
• Log P: 0.9950819
• Molar Refractivity: 100.137 cm^3
• Polarizability: 32.505608 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.8
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 4