2-{2-[4-(6-methoxypyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 401570
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1nnc(c1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H16N6O3/c1-27-16-7-6-12(10-19-16)15-11-23(22-20-15)8-9-24-18(26)14-5-3-2-4-13(14)17(25)21-24/h2-7,10-11H,8-9H2,1H3,(H,21,25)
• InChIKey: MIXQJDDEWSOVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(6-methoxypyridin-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-(6-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-{2-[4-(6-methoxypyridin-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: 13.776921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4398425
• LogD (pH = 7.4): 1.4399347
• Log P: 1.439936
• 摩尔折射率: 108.2449 cm^3
• 极化性: 37.07902 Å^3
• 极化表面积: 102.24 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: 1
• Log P: -0.12
• LOG S: -3.06
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 5