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

• ChemBase编号: 823596
• 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)NCCCn1cnnc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCn1cnnc1
• InChI: InChI=1S/C16H18N6O2/c1-12-13-5-2-3-6-14(13)16(24)22(20-12)9-15(23)17-7-4-8-21-10-18-19-11-21/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,17,23)
• InChIKey: XWJDYLQLAYURJK-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-[3-(4H-1,2,4-triazol-4-yl)propyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.761612
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0404155
• LogD (pH = 7.4): -1.0401416
• Log P: -1.0401381
• 摩尔折射率: 90.7186 cm^3
• 极化性: 32.82584 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: -1.21
• LOG S: -1.86
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6