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-1-yl)ethyl]acetamide

• ChemBase编号: 630331
• 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)NCCn1nccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccc2c(c1)OCO2)C)NCCn1cccn1
• InChI: InChI=1S/C17H18N6O4/c1-12-20-22(10-16(24)18-6-8-21-7-2-5-19-21)17(25)23(12)13-3-4-14-15(9-13)27-11-26-14/h2-5,7,9H,6,8,10-11H2,1H3,(H,18,24)
• InChIKey: RNWZYNHSNOVJTA-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-1-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-(pyrazol-1-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-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.451721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29285204
• LogD (pH = 7.4): 0.29298162
• Log P: 0.29298332
• 摩尔折射率: 104.2994 cm^3
• 极化性: 35.742355 Å^3
• 极化表面积: 101.29 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: -1.12
• LOG S: -2.25
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 6