4-cyclohexyl-3-({2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-4H-1,2,4-triazole

• ChemBase编号: 737481
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(n(cnn1)C1CCCCC1)Cn1c(c2sc(cc2)C2OCCC2)ncc1
• Canonical SMILES: C1CCC(CC1)n1cnnc1Cn1ccnc1c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C20H25N5OS/c1-2-5-15(6-3-1)25-14-22-23-19(25)13-24-11-10-21-20(24)18-9-8-17(27-18)16-7-4-12-26-16/h8-11,14-16H,1-7,12-13H2
• InChIKey: FEYVXIJNHDVSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-({2-[5-(oxolan-2-yl)thiophen-2-yl]-1H-imidazol-1-yl}methyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-cyclohexyl-3-({2-[5-(oxolan-2-yl)thiophen-2-yl]imidazol-1-yl}methyl)-1,2,4-triazole
• 别名: 4-cyclohexyl-3-({2-[5-(tetrahydrofuran-2-yl)-2-thienyl]-1H-imidazol-1-yl}methyl)-4H-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): 2.8566315
• LogD (pH = 7.4): 3.0915382
• Log P: 3.0958154
• 摩尔折射率: 117.4849 cm^3
• 极化性: 40.941742 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 2.44
• LOG S: -4.08
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5