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

• ChemBase编号: 530245
• 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)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H20N6O2/c1-11-14-6-4-5-7-15(14)17(25)23(20-11)10-16(24)18-8-9-22-13(3)19-12(2)21-22/h4-7H,8-10H2,1-3H3,(H,18,24)
• InChIKey: NCWSFOQHNCCZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2928165
• LogD (pH = 7.4): 0.29373756
• Log P: 0.29374933
• 摩尔折射率: 104.9281 cm^3
• 极化性: 34.496517 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: -0.92
• LOG S: -2.21
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 5