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

• ChemBase编号: 538473
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H18N6O2/c1-9-12-6-4-5-7-13(12)16(24)22(21-9)8-14(23)17-10(2)15-18-11(3)19-20-15/h4-7,10H,8H2,1-3H3,(H,17,23)(H,18,19,20)
• InChIKey: MDZAQLLUNBWSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.67173916
• LogD (pH = 7.4): 0.66230166
• Log P: 0.6721543
• 摩尔折射率: 89.6159 cm^3
• 极化性: 32.739624 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.41
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4