4-[2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 624619
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(n(nc(n1)C)C1CCCCC1)c1c(N2CCS(=O)(=O)CC2)cccc1
• Canonical SMILES: Cc1nn(c(n1)c1ccccc1N1CCS(=O)(=O)CC1)C1CCCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-15-20-19(23(21-15)16-7-3-2-4-8-16)17-9-5-6-10-18(17)22-11-13-26(24,25)14-12-22/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3
• InChIKey: SUKCHPYLPFFWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8475878
• LogD (pH = 7.4): 2.8476574
• Log P: 2.8476584
• 摩尔折射率: 124.9061 cm^3
• 极化性: 40.474712 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.33
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3