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

• ChemBase编号: 761237
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1c[nH]nc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCCc1c[nH]nc1
• InChI: InChI=1S/C17H18N6O4/c1-11-21-22(9-16(24)18-5-4-12-7-19-20-8-12)17(25)23(11)13-2-3-14-15(6-13)27-10-26-14/h2-3,6-8H,4-5,9-10H2,1H3,(H,18,24)(H,19,20)
• InChIKey: IWPKRCCOVMQPDN-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-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.081875
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38057977
• LogD (pH = 7.4): 0.38071886
• Log P: 0.3807207
• 摩尔折射率: 94.362 cm^3
• 极化性: 35.74107 Å^3
• 极化表面积: 112.15 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: 2
• Log P: -1.1
• LOG S: -2.27
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 6