4-{[1-cyclohexyl-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiane-1,1-dione

• ChemBase编号: 593727
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(nn(c(n1)CC1CCS(=O)(=O)CC1)C1CCCCC1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)C1CCCCC1)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H27N3O3S/c1-14-7-8-17(25-14)19-20-18(13-15-9-11-26(23,24)12-10-15)22(21-19)16-5-3-2-4-6-16/h7-8,15-16H,2-6,9-13H2,1H3
• InChIKey: KQGASLGNXFHSQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6457083
• LogD (pH = 7.4): 2.645727
• Log P: 2.6457272
• 摩尔折射率: 123.2224 cm^3
• 极化性: 39.848553 Å^3
• 极化表面积: 77.99 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.16
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 4