2-[1-(2H-1,3-benzodioxol-5-yl)-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 856070
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCO2)cc1)Cc1sc(nc1C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1sc(nc1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O3S/c1-9-14(26-10(2)19-9)6-17-20-16(7-15(18)23)21-22(17)11-3-4-12-13(5-11)25-8-24-12/h3-5H,6-8H2,1-2H3,(H2,18,23)
• InChIKey: HEJVIAMKEYXQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-yl)-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(1,3-benzodioxol-5-yl)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.07548
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.741495
• LogD (pH = 7.4): 1.744956
• Log P: 1.7450002
• 摩尔折射率: 95.3387 cm^3
• 极化性: 36.597424 Å^3
• 极化表面积: 105.15 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: 1
• Log P: 1.5
• LOG S: -3.19
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5