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

• ChemBase编号: 609476
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(c2nc(no2)c2ncccc2C)[nH]nc2c1CCCC2
• Canonical SMILES: Cc1cccnc1c1noc(n1)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C15H15N5O/c1-9-5-4-8-16-12(9)14-17-15(21-20-14)13-10-6-2-3-7-11(10)18-19-13/h4-5,8H,2-3,6-7H2,1H3,(H,18,19)
• InChIKey: NAROOKHGZWWCEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.750198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3354754
• LogD (pH = 7.4): 3.333668
• Log P: 3.3355486
• 摩尔折射率: 100.3224 cm^3
• 极化性: 30.167404 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.23
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 2