2-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 682496
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N7O2/c26-17(12-25-18(27)16-4-2-1-3-15(16)11-20-25)23-8-5-22(6-9-23)7-10-24-14-19-13-21-24/h1-4,11,13-14H,5-10,12H2
• InChIKey: LDDXCWSFKZFRFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-oxo-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)phthalazin-1-one
• 别名: 2-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 15.590469
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3293062
• LogD (pH = 7.4): -0.33075804
• Log P: -0.27786133
• 摩尔折射率: 112.991 cm^3
• 极化性: 37.21885 Å^3
• 极化表面积: 86.93 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: 6
• 质子供体: 0
• Log P: -0.62
• LOG S: -2.66
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 5