4-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}-1λ6-thiane-1,1-dione

• ChemBase编号: 546698
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(n(nc1c1ccccc1)CCc1[nH]cnc1)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(CC1)c1nc(nn1CCc1cnc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c24-26(25)10-7-15(8-11-26)18-21-17(14-4-2-1-3-5-14)22-23(18)9-6-16-12-19-13-20-16/h1-5,12-13,15H,6-11H2,(H,19,20)
• InChIKey: IICZIOZTYKGISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{2-[2-(3H-imidazol-4-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl}-1λ^6-thiane-1,1-dione
• 别名: 5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.433246
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33126953
• LogD (pH = 7.4): 0.8566551
• Log P: 1.0343306
• 摩尔折射率: 122.4028 cm^3
• 极化性: 39.12181 Å^3
• 极化表面积: 93.53 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.65
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5