2-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 526307
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1nnc(c1)C1CNCCC1
• Canonical SMILES: O=c1[nH]n(CCn2nnc(c2)C2CCCNC2)c(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N6O2/c24-16-13-5-1-2-6-14(13)17(25)23(20-16)9-8-22-11-15(19-21-22)12-4-3-7-18-10-12/h1-2,5-6,11-12,18H,3-4,7-10H2,(H,20,24)
• InChIKey: MGYDUKGWXIUMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-[2-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)ethyl]-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.776954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6122775
• LogD (pH = 7.4): -1.627122
• Log P: 0.578602
• 摩尔折射率: 103.73 cm^3
• 极化性: 34.449577 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.35
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 4