N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 502948
• 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)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H20N6O2/c1-3-22-11-19-20-15(22)8-9-18-16(24)10-23-17(25)14-7-5-4-6-13(14)12(2)21-23/h4-7,11H,3,8-10H2,1-2H3,(H,18,24)
• InChIKey: UJRFISYIHXGLIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.801855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5105203
• LogD (pH = 7.4): -0.5103605
• Log P: -0.51035845
• 摩尔折射率: 95.1518 cm^3
• 极化性: 34.57994 Å^3
• 极化表面积: 92.48 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.44
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6