1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole

• ChemBase编号: 344324
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(sc(nc1CC)C)Cn1nnc(c1)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: CCc1nc(sc1Cn1nnc(c1)c1cc(OC)c2c(c1)OCO2)C
• InChI: InChI=1S/C17H18N4O3S/c1-4-12-16(25-10(2)18-12)8-21-7-13(19-20-21)11-5-14(22-3)17-15(6-11)23-9-24-17/h5-7H,4,8-9H2,1-3H3
• InChIKey: SPQUNDIVWUROJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1,2,3-triazole
• 别名: 1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9862642
• LogD (pH = 7.4): 2.9895024
• Log P: 2.989544
• 摩尔折射率: 103.5769 cm^3
• 极化性: 36.71017 Å^3
• 极化表面积: 71.29 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: 6
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.29
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 5