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

• ChemBase编号: 675606
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nn(c2c1CCCC2)C)c1nc(no1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C15H16N6O/c1-9-7-8-11(18-17-9)14-16-15(22-20-14)13-10-5-3-4-6-12(10)21(2)19-13/h7-8H,3-6H2,1-2H3
• InChIKey: RROCKPMRROLKPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.24794
• LogD (pH = 7.4): 2.2479584
• Log P: 2.2479587
• 摩尔折射率: 115.1578 cm^3
• 极化性: 31.07625 Å^3
• 极化表面积: 82.52 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: 0
• Log P: 2.0
• LOG S: -3.07
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 2