3-[5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 859157
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(onc1c1nnc(cc1)C)C1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C13H17N5O/c1-3-18-8-4-5-11(18)13-14-12(17-19-13)10-7-6-9(2)15-16-10/h6-7,11H,3-5,8H2,1-2H3
• InChIKey: KUTHMSJYUHBUHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(1-ethylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(1-ethyl-2-pyrrolidinyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.93709594
• LogD (pH = 7.4): 0.8052231
• Log P: 1.3653662
• 摩尔折射率: 83.9157 cm^3
• 极化性: 27.565987 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.33
• LOG S: -1.22
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3