N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 674030
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15N5O2/c21-14(17-6-5-12-8-16-10-18-12)9-20-15(22)13-4-2-1-3-11(13)7-19-20/h1-4,7-8,10H,5-6,9H2,(H,16,18)(H,17,21)
• InChIKey: RNENFPMOBBISHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.092598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7563305
• LogD (pH = 7.4): -0.019257408
• Log P: 0.032769475
• 摩尔折射率: 81.6223 cm^3
• 极化性: 30.007862 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.06
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5