N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 750414
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C17H20N6O2/c1-4-22-16(18-10-19-22)12(3)20-15(24)9-23-17(25)14-8-6-5-7-13(14)11(2)21-23/h5-8,10,12H,4,9H2,1-3H3,(H,20,24)
• InChIKey: BSLITULYZQXXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.277045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4179399
• LogD (pH = 7.4): 0.41797352
• Log P: 0.41797912
• 摩尔折射率: 104.9561 cm^3
• 极化性: 34.57025 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.85
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5