4-cyclohexyl-3-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}-4H-1,2,4-triazole

• ChemBase编号: 370524
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(n(cnn1)C1CCCCC1)Cn1c(ncc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1Cc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H23N5O2S/c1-27(25,26)17-9-7-15(8-10-17)19-20-11-12-23(19)13-18-22-21-14-24(18)16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3
• InChIKey: GADYYRISZDLICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-{[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]methyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-cyclohexyl-3-{[2-(4-methanesulfonylphenyl)imidazol-1-yl]methyl}-1,2,4-triazole
• 别名: 4-cyclohexyl-3-({2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}methyl)-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.683075
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1693586
• LogD (pH = 7.4): 1.6697721
• Log P: 1.6851951
• 摩尔折射率: 116.0362 cm^3
• 极化性: 40.924503 Å^3
• 极化表面积: 82.67 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: 0
• Log P: 1.61
• LOG S: -3.38
• 极化表面积: 82.67 Å^2
• 可自由旋转的化学键: 5