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编号: 696318
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9414995
• LogD (pH = 7.4): 2.9818277
• Log P: 2.9823685
• 摩尔折射率: 101.299 cm^3
• 极化性: 35.556404 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.0
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 3