2-methyl-6-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-1,3-benzothiazole

• ChemBase ID: 665095
• Molecular Formular: C18H19N7S
• Molecular Mass: 365.45536
• Monoisotopic Mass: 365.14226464
• SMILES: c1(c2n(c3cc4sc(nc4cc3)C)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C18H19N7S/c1-12-21-15-3-2-14(10-17(15)26-12)24-9-8-20-18(24)16-11-25(23-22-16)13-4-6-19-7-5-13/h2-3,8-11,13,19H,4-7H2,1H3
• InChIKey: XTGMTZDYRHGDOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-imidazol-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-6-{2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]imidazol-1-yl}-1,3-benzothiazole
• Synonyms: 2-methyl-6-[2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-imidazol-1-yl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1606392
• LogD (pH = 7.4): -0.50783277
• Log P: 2.101064
• Molar Refractivity: 131.6642 cm^3
• Polarizability: 40.605087 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -2.74
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3