3-methyl-6-[5-(1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 821093
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(noc1C1CN(CCC1)C)c1nnc(cc1)C
• Canonical SMILES: CN1CCCC(C1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C13H17N5O/c1-9-5-6-11(16-15-9)12-14-13(19-17-12)10-4-3-7-18(2)8-10/h5-6,10H,3-4,7-8H2,1-2H3
• InChIKey: SLQDMHYSMLODEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(1-methylpiperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(1-methyl-3-piperidinyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9190538
• LogD (pH = 7.4): -0.17170662
• Log P: 1.1455584
• 摩尔折射率: 84.0241 cm^3
• 极化性: 27.489092 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 2
• 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: 2