1-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indazole

• ChemBase编号: 398388
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(ncc2c1cccc2)Cc1nc(no1)CC1OCCC1
• Canonical SMILES: C1COC(C1)Cc1noc(n1)Cn1ncc2c1cccc2
• InChI: InChI=1S/C15H16N4O2/c1-2-6-13-11(4-1)9-16-19(13)10-15-17-14(18-21-15)8-12-5-3-7-20-12/h1-2,4,6,9,12H,3,5,7-8,10H2
• InChIKey: FNBWYMXUHYFNTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0328705
• LogD (pH = 7.4): 2.0328817
• Log P: 2.032882
• 摩尔折射率: 88.8332 cm^3
• 极化性: 30.19486 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.13
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4