N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 484124
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)9-16(18-20-11-21-24(18)4)22-17(26)10-25-19(27)15-8-6-5-7-14(15)13(3)23-25/h5-8,11-12,16H,9-10H2,1-4H3,(H,22,26)
• InChIKey: JIJQRJVPPYXPGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3152401
• LogD (pH = 7.4): 1.3152763
• Log P: 1.3152813
• 摩尔折射率: 113.8811 cm^3
• 极化性: 38.2382 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: 0.72
• LOG S: -2.5
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6