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

• ChemBase编号: 667824
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1cnccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCCc1cccnc1
• InChI: InChI=1S/C19H19N5O4/c1-13-22-23(11-18(25)21-8-6-14-3-2-7-20-10-14)19(26)24(13)15-4-5-16-17(9-15)28-12-27-16/h2-5,7,9-10H,6,8,11-12H2,1H3,(H,21,25)
• InChIKey: XGQSLMRMFOXIFM-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-[2-(pyridin-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-[2-(pyridin-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-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.524714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76797277
• LogD (pH = 7.4): 0.8575587
• Log P: 0.8588643
• 摩尔折射率: 98.5177 cm^3
• 极化性: 37.98014 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -1.4
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 6