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

• ChemBase编号: 543910
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-12-13-6-4-5-7-14(13)18(25)23(21-12)10-17(24)20-15(11-26-3)16-8-9-19-22(16)2/h4-9,15H,10-11H2,1-3H3,(H,20,24)
• InChIKey: IDKFFAYDOMRBJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.173236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.038452014
• LogD (pH = 7.4): 0.038545035
• Log P: 0.038552787
• 摩尔折射率: 107.8037 cm^3
• 极化性: 36.144165 Å^3
• 极化表面积: 88.82 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: -0.54
• LOG S: -2.64
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6