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

• ChemBase编号: 829827
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nnn(c1)Cc1nc2n(c1)CCS2)c1cc2c(cc1OCC)CCC2
• Canonical SMILES: CCOc1cc2CCCc2cc1c1nnn(c1)Cc1cn2c(n1)SCC2
• InChI: InChI=1S/C19H21N5OS/c1-2-25-18-9-14-5-3-4-13(14)8-16(18)17-12-24(22-21-17)11-15-10-23-6-7-26-19(23)20-15/h8-10,12H,2-7,11H2,1H3
• InChIKey: WYUXDWMUCFBNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,3-triazole
• 别名: 6-{[4-(6-ethoxy-2,3-dihydro-1H-inden-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.011669
• LogD (pH = 7.4): 4.0519953
• Log P: 4.052536
• 摩尔折射率: 114.5839 cm^3
• 极化性: 40.32116 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.05
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5