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

• ChemBase编号: 702425
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: n1c(c2nnn(c2)CCN2CCNCC2)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H19N9O/c1-11-2-3-12(19-18-11)14-17-15(25-21-14)13-10-24(22-20-13)9-8-23-6-4-16-5-7-23/h2-3,10,16H,4-9H2,1H3
• InChIKey: HRDIGPRYPKQBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-(5-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-methyl-6-(5-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-methyl-6-(5-{1-[2-(1-piperazinyl)ethyl]-1H-1,2,3-triazol-4-yl}-1,2,4-oxadiazol-3-yl)pyridazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.2199206
• LogD (pH = 7.4): -1.79449
• Log P: 0.06550751
• 摩尔折射率: 124.7756 cm^3
• 极化性: 35.27195 Å^3
• 极化表面积: 110.68 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: 9
• 质子供体: 1
• Log P: -0.13
• LOG S: -1.88
• 极化表面积: 110.68 Å^2
• 可自由旋转的化学键: 5