1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole

• ChemBase ID: 696318
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: c12nc(cn1CCS2)Cn1nnc(c1)c1cc2c(cc1C)OCO2
• Canonical SMILES: Cc1cc2OCOc2cc1c1nnn(c1)Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C16H15N5O2S/c1-10-4-14-15(23-9-22-14)5-12(10)13-8-21(19-18-13)7-11-6-20-2-3-24-16(20)17-11/h4-6,8H,2-3,7,9H2,1H3
• InChIKey: PDQLEHJIHDDUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(6-methyl-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(6-methyl-2H-1,3-benzodioxol-5-yl)-1,2,3-triazole
• Synonyms: 6-{[4-(6-methyl-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]methyl}-2,3-dihydroimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9414995
• LogD (pH = 7.4): 2.9818277
• Log P: 2.9823685
• Molar Refractivity: 101.299 cm^3
• Polarizability: 35.556404 Å^3
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.54
• LOG S: -3.0
• Polar Surface Area: 66.99 Å^2
• Rotatable Bonds: 3