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

• ChemBase编号: 521489
• 分子式: C15H12N4OS
• 平均质量: 296.34698
• 单一同位素质量: 296.07318202
• SMILES: n1c(noc1Cn1ncc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)cnn2Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C15H12N4OS/c1-10-4-5-12-11(7-10)8-16-19(12)9-14-17-15(18-20-14)13-3-2-6-21-13/h2-8H,9H2,1H3
• InChIKey: MCIUWGUKUYZVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6186478
• LogD (pH = 7.4): 3.6186645
• Log P: 3.6186647
• 摩尔折射率: 103.187 cm^3
• 极化性: 31.815876 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.76
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3