2-(2-oxo-2-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-6-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 536429
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCc2c(=O)[nH][nH]c2CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)[nH][nH]c2=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N5O3/c23-15(21-7-5-13-14(6-8-21)19-20-16(13)24)10-22-17(25)12-4-2-1-3-11(12)9-18-22/h1-4,9H,5-8,10H2,(H2,19,20,24)
• InChIKey: PETQQQARLXTASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{3-oxo-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-6-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-oxo-2-{3-oxo-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-6-yl}ethyl)phthalazin-1-one
• 别名: 6-[(1-oxo-2(1H)-phthalazinyl)acetyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.8221035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81915635
• LogD (pH = 7.4): -0.81930006
• Log P: -0.8191545
• 摩尔折射率: 103.0084 cm^3
• 极化性: 33.491535 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.23
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2