2-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 827304
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(c2n(ccn2)CCn2c(=O)c3c(c(=O)[nH]2)cccc3)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N6O2/c1-11-14(20-10-19-11)15-18-6-7-22(15)8-9-23-17(25)13-5-3-2-4-12(13)16(24)21-23/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,24)
• InChIKey: IABCAEYQONIXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-3H-phthalazine-1,4-dione
• 别名: 2-[2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethyl]-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 12.179124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36506566
• LogD (pH = 7.4): 0.18959637
• Log P: 0.20363986
• 摩尔折射率: 101.9774 cm^3
• 极化性: 34.22667 Å^3
• 极化表面积: 95.91 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: 2
• Log P: -0.18
• LOG S: -2.81
• 极化表面积: 101.36 Å^2
• 可自由旋转的化学键: 4