3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 693394
• 分子式: C12H10N6O
• 平均质量: 254.2474
• 单一同位素质量: 254.09160897
• SMILES: c1(c2nc(no2)c2nnccc2)n[nH]c2c1CCC2
• Canonical SMILES: c1ccc(nn1)c1noc(n1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H10N6O/c1-3-7-8(4-1)16-17-10(7)12-14-11(18-19-12)9-5-2-6-13-15-9/h2,5-6H,1,3-4H2,(H,16,17)
• InChIKey: FABIKBOVYKLKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 11.595829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5914007
• LogD (pH = 7.4): 1.5913779
• Log P: 1.5914048
• 摩尔折射率: 90.7493 cm^3
• 极化性: 25.722519 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: 1.12
• LOG S: -2.01
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 2