5-cyclopentyl-3-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 587595
• 分子式: C13H14N6OS
• 平均质量: 302.35486
• 单一同位素质量: 302.0949801
• SMILES: c1(nnn(c1)Cc1nc(on1)C1CCCC1)c1nccs1
• Canonical SMILES: C1CCC(C1)c1onc(n1)Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C13H14N6OS/c1-2-4-9(3-1)12-15-11(17-20-12)8-19-7-10(16-18-19)13-14-5-6-21-13/h5-7,9H,1-4,8H2
• InChIKey: XOKVEPZUIUGQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopentyl-3-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-cyclopentyl-3-{[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-cyclopentyl-3-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6155117
• LogD (pH = 7.4): 2.615538
• Log P: 2.6155381
• 摩尔折射率: 99.0377 cm^3
• 极化性: 29.287786 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.96
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4