3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 467695
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: c1(c2nc(no2)c2nnccc2)n[nH]c2c1CCCC2
• Canonical SMILES: c1ccc(nn1)c1noc(n1)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C13H12N6O/c1-2-5-9-8(4-1)11(18-17-9)13-15-12(19-20-13)10-6-3-7-14-16-10/h3,6-7H,1-2,4-5H2,(H,17,18)
• InChIKey: QCJSNRCFMFSXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 11.60996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0116398
• LogD (pH = 7.4): 2.011618
• Log P: 2.0116441
• 摩尔折射率: 95.3503 cm^3
• 极化性: 27.55807 Å^3
• 极化表面积: 93.38 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: 1
• Log P: 1.69
• LOG S: -2.6
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 2