4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 399930
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12nc(c3n[nH]c(=O)c4c3cccc4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c(=O)c2c1cccc2)(C)C
• InChI: InChI=1S/C17H17N5O2/c1-17(2)7-11-13(16(24)18-8-17)20-14(19-11)12-9-5-3-4-6-10(9)15(23)22-21-12/h3-6H,7-8H2,1-2H3,(H,18,24)(H,19,20)(H,22,23)
• InChIKey: HJFTXUXSGPNCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}-2H-phthalazin-1-one
• 别名: 7,7-dimethyl-2-(4-oxo-3,4-dihydrophthalazin-1-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.7038255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4244684
• LogD (pH = 7.4): 0.8780705
• Log P: 1.4475057
• 摩尔折射率: 89.0159 cm^3
• 极化性: 32.74487 Å^3
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.73
• LOG S: -3.04
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 1