3-{5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 749960
• 分子式: C15H13N7O
• 平均质量: 307.31002
• 单一同位素质量: 307.11815807
• SMILES: n1c(onc1c1nnccc1)C(n1cccc1)Cc1nc[nH]c1
• Canonical SMILES: c1ccc(nn1)c1noc(n1)C(n1cccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H13N7O/c1-2-7-22(6-1)13(8-11-9-16-10-17-11)15-19-14(21-23-15)12-4-3-5-18-20-12/h1-7,9-10,13H,8H2,(H,16,17)
• InChIKey: XDGGCJFZOMCJHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[2-(1H-imidazol-4-yl)-1-(pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[2-(1H-imidazol-4-yl)-1-(1H-pyrrol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• Acid pKa: 14.142949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4542569
• LogD (pH = 7.4): 1.3151267
• Log P: 1.3830715
• 摩尔折射率: 94.5046 cm^3
• 极化性: 31.2107 Å^3
• 极化表面积: 98.31 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: 0.47
• LOG S: -1.84
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5