2-({3-ethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 407286
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n12c([nH]c(cc2=O)Cn2nc(c3c(c2=O)cccc3)C)c(cn1)CC
• Canonical SMILES: CCc1cnn2c1[nH]c(Cn1nc(C)c3c(c1=O)cccc3)cc2=O
• InChI: InChI=1S/C18H17N5O2/c1-3-12-9-19-23-16(24)8-13(20-17(12)23)10-22-18(25)15-7-5-4-6-14(15)11(2)21-22/h4-9,20H,3,10H2,1-2H3
• InChIKey: VRHOJKTVZGCXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-ethyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-({3-ethyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-4-methylphthalazin-1-one
• 别名: 2-[(3-ethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.368501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7959558
• LogD (pH = 7.4): 1.7959622
• Log P: 1.7960066
• 摩尔折射率: 96.4636 cm^3
• 极化性: 34.445297 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.29
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 3