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

• ChemBase编号: 844349
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1c(ncc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nccn1CCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N5O2/c1-13-5-4-8-16(21-13)17-20-9-10-23(17)11-12-24-19(26)15-7-3-2-6-14(15)18(25)22-24/h2-10H,11-12H2,1H3,(H,22,25)
• InChIKey: RTELCZSJTRIYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[2-(6-methylpyridin-2-yl)imidazol-1-yl]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-{2-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]ethyl}-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.7772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5682061
• LogD (pH = 7.4): 1.5702603
• Log P: 1.5702866
• 摩尔折射率: 106.6162 cm^3
• 极化性: 36.50057 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.2
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 4