2-{2-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 691056
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(c2nnn(c2)CCn2c(=O)c3c(c(=O)[nH]2)cccc3)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1nnn(c1)CCn1[nH]c(=O)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H21N7O2/c1-4-25-13(3)17(12(2)21-25)16-11-24(23-20-16)9-10-26-19(28)15-8-6-5-7-14(15)18(27)22-26/h5-8,11H,4,9-10H2,1-3H3,(H,22,27)
• InChIKey: DFYUZPFHCXBQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1,2,3-triazol-1-yl]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-{2-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.776921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3355471
• LogD (pH = 7.4): 1.3364105
• Log P: 1.3364217
• 摩尔折射率: 127.0183 cm^3
• 极化性: 39.389606 Å^3
• 极化表面积: 97.94 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.51
• 极化表面积: 103.39 Å^2
• 可自由旋转的化学键: 5