2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide

• ChemBase编号: 400368
• 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)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O2/c1-4-15(16-9-10-19-22(16)3)20-17(24)11-23-18(25)14-8-6-5-7-13(14)12(2)21-23/h5-10,15H,4,11H2,1-3H3,(H,20,24)
• InChIKey: FDRCFPLYGGSDNU-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-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(2-methylpyrazol-3-yl)propyl]acetamide
• 别名: 2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.888464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96475625
• LogD (pH = 7.4): 0.9648561
• Log P: 0.96485865
• 摩尔折射率: 106.0328 cm^3
• 极化性: 35.42473 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.04
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5