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

• ChemBase编号: 698508
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(nc(nn1CCc1[nH]cnc1)C1CCOCC1)c1scc2c1CCCC2
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)c1scc2c1CCCC2)CCc1cnc[nH]1
• InChI: InChI=1S/C20H25N5OS/c1-2-4-17-15(3-1)12-27-18(17)20-23-19(14-6-9-26-10-7-14)24-25(20)8-5-16-11-21-13-22-16/h11-14H,1-10H2,(H,21,22)
• InChIKey: NBKHVHFZQOYYRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.432401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3357563
• LogD (pH = 7.4): 2.861285
• Log P: 3.038774
• 摩尔折射率: 129.2946 cm^3
• 极化性: 40.695114 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.64
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5