5-[(1-oxo-1,2-dihydrophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 351386
• 分子式: C12H9N5O3
• 平均质量: 271.23156
• 单一同位素质量: 271.07053917
• SMILES: c1(nc(Cn2c(=O)c3c(cn2)cccc3)on1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C12H9N5O3/c13-10(18)11-15-9(20-16-11)6-17-12(19)8-4-2-1-3-7(8)5-14-17/h1-5H,6H2,(H2,13,18)
• InChIKey: NANHKJPYEXYOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1-oxo-1,2-dihydrophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[(1-oxophthalazin-2-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(1-oxophthalazin-2(1H)-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.180334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5362834
• LogD (pH = 7.4): 0.5362788
• Log P: 0.53628343
• 摩尔折射率: 70.3692 cm^3
• 极化性: 24.553417 Å^3
• 极化表面积: 114.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -1.98
• 极化表面积: 116.9 Å^2
• 可自由旋转的化学键: 3