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

• ChemBase编号: 338692
• 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)NCc1cn(nc1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCc1cnn(c1)C
• InChI: InChI=1S/C17H18N6O4/c1-11-20-22(9-16(24)18-6-12-7-19-21(2)8-12)17(25)23(11)13-3-4-14-15(5-13)27-10-26-14/h3-5,7-8H,6,9-10H2,1-2H3,(H,18,24)
• InChIKey: GWYHOLPLIAVWOM-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-methyl-1H-pyrazol-4-yl)methyl]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-methylpyrazol-4-yl)methyl]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-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.318412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21565568
• LogD (pH = 7.4): 0.21573451
• Log P: 0.21573557
• 摩尔折射率: 104.823 cm^3
• 极化性: 35.663094 Å^3
• 极化表面积: 101.29 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: -1.54
• LOG S: -1.9
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 5