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

• ChemBase编号: 336811
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(c2nc(no2)CC2OCCC2)[nH]nc2c1CCCC2
• Canonical SMILES: C1COC(C1)Cc1noc(n1)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H18N4O2/c1-2-6-11-10(5-1)13(17-16-11)14-15-12(18-20-14)8-9-4-3-7-19-9/h9H,1-8H2,(H,16,17)
• InChIKey: KJYGAPNKLZSNMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.813022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2359793
• LogD (pH = 7.4): 2.2344227
• Log P: 2.2360506
• 摩尔折射率: 85.3874 cm^3
• 极化性: 28.133986 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.45
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3