4-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-4H-1,2,4-triazole

• ChemBase编号: 652916
• 分子式: C12H15N3S
• 平均质量: 233.3326
• 单一同位素质量: 233.0986685
• SMILES: c12c(csc1CCCC2)CCn1cnnc1
• Canonical SMILES: C1CCc2c(C1)c(cs2)CCn1cnnc1
• InChI: InChI=1S/C12H15N3S/c1-2-4-12-11(3-1)10(7-16-12)5-6-15-8-13-14-9-15/h7-9H,1-6H2
• InChIKey: GSZUQKNGNYGKHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1,2,4-triazole
• 别名: 4-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4959939
• LogD (pH = 7.4): 2.4962666
• Log P: 2.4962702
• 摩尔折射率: 68.0194 cm^3
• 极化性: 24.508583 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.68
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3