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

• ChemBase编号: 646482
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCCn1ncc(c1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H21N5O2/c1-13-10-20-22(11-13)9-5-8-19-17(24)12-23-18(25)16-7-4-3-6-15(16)14(2)21-23/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3,(H,19,24)
• InChIKey: FERBLNHWHAFKNO-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-(4-methyl-1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.933547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7562649
• LogD (pH = 7.4): 0.7563874
• Log P: 0.75638896
• 摩尔折射率: 106.5955 cm^3
• 极化性: 35.430607 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.22
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6