2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase编号: 590346
• 分子式: C17H19N7O4
• 平均质量: 385.37726
• 单一同位素质量: 385.14985212
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(c1n(cnn1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NC(c1nncn1C)C
• InChI: InChI=1S/C17H19N7O4/c1-10(16-20-18-8-22(16)3)19-15(25)7-23-17(26)24(11(2)21-23)12-4-5-13-14(6-12)28-9-27-13/h4-6,8,10H,7,9H2,1-3H3,(H,19,25)
• InChIKey: JXPMGSAWDBQIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.972769
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4255578
• LogD (pH = 7.4): -0.4254512
• Log P: -0.42543942
• 摩尔折射率: 97.8082 cm^3
• 极化性: 36.6682 Å^3
• 极化表面积: 114.18 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: 7
• 质子供体: 1
• Log P: -1.41
• LOG S: -2.12
• 极化表面积: 118.09 Å^2
• 可自由旋转的化学键: 5