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

• ChemBase编号: 751490
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1cnccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCc1cccnc1
• InChI: InChI=1S/C18H17N5O4/c1-12-21-22(10-17(24)20-9-13-3-2-6-19-8-13)18(25)23(12)14-4-5-15-16(7-14)27-11-26-15/h2-8H,9-11H2,1H3,(H,20,24)
• InChIKey: FYNJZCNGHGPFDB-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(pyridin-3-ylmethyl)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-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.289747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4976646
• LogD (pH = 7.4): 0.5691893
• Log P: 0.57020307
• 摩尔折射率: 93.7627 cm^3
• 极化性: 36.147957 Å^3
• 极化表面积: 96.36 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: -0.98
• LOG S: -1.05
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 5