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

• ChemBase编号: 569994
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1c(noc1C1CN(CC1)CCOC)c1nnccc1
• Canonical SMILES: COCCN1CCC(C1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H17N5O2/c1-19-8-7-18-6-4-10(9-18)13-15-12(17-20-13)11-3-2-5-14-16-11/h2-3,5,10H,4,6-9H2,1H3
• InChIKey: TVGHMZULDULOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(2-methoxyethyl)pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(2-methoxyethyl)-3-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.670356
• LogD (pH = 7.4): -0.9263757
• Log P: 0.4055255
• 摩尔折射率: 85.8751 cm^3
• 极化性: 28.281116 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 0.18
• LOG S: -1.66
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5