3-methyl-6-{5-[1-(pyrrolidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 751645
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(noc1C(N1CCCC1)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C(N1CCCC1)C
• InChI: InChI=1S/C13H17N5O/c1-9-5-6-11(16-15-9)12-14-13(19-17-12)10(2)18-7-3-4-8-18/h5-6,10H,3-4,7-8H2,1-2H3
• InChIKey: CZHUXECJRPFBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[1-(pyrrolidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[1-(pyrrolidin-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[1-(1-pyrrolidinyl)ethyl]-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): -0.9370493
• LogD (pH = 7.4): 0.80525863
• Log P: 1.3653662
• 摩尔折射率: 83.9157 cm^3
• 极化性: 27.566 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: 1.72
• LOG S: -1.55
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3