3-[5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 609633
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: c12n(c(c(c(n1)C)CCc1nc(no1)c1nnc(cc1)C)C)ncn2
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C16H16N8O/c1-9-4-6-13(22-21-9)15-20-14(25-23-15)7-5-12-10(2)19-16-17-8-18-24(16)11(12)3/h4,6,8H,5,7H2,1-3H3
• InChIKey: AXLAKTYTIBXHPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 5,7-dimethyl-6-{2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4926068
• LogD (pH = 7.4): 1.4926263
• Log P: 1.4926265
• 摩尔折射率: 115.0628 cm^3
• 极化性: 33.601322 Å^3
• 极化表面积: 107.78 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: 8
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.42
• 极化表面积: 107.78 Å^2
• 可自由旋转的化学键: 4