4-ethyl-3-methyl-5-({2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}sulfanyl)-4H-1,2,4-triazole

• ChemBase编号: 772049
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: n1(c(nnc1C)SCCn1nnc(c1)C1COCC1)CC
• Canonical SMILES: CCn1c(SCCn2nnc(c2)C2COCC2)nnc1C
• InChI: InChI=1S/C13H20N6OS/c1-3-19-10(2)14-16-13(19)21-7-5-18-8-12(15-17-18)11-4-6-20-9-11/h8,11H,3-7,9H2,1-2H3
• InChIKey: DPHCXVKAJIAHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-methyl-5-({2-[4-(oxolan-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}sulfanyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-ethyl-3-methyl-5-({2-[4-(oxolan-3-yl)-1,2,3-triazol-1-yl]ethyl}sulfanyl)-1,2,4-triazole
• 别名: 1-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-4-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76262033
• LogD (pH = 7.4): 0.76306874
• Log P: 0.76307446
• 摩尔折射率: 95.687 cm^3
• 极化性: 31.1362 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.98
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6