1-cyclohexyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 787953
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(nc(nn1C1CCCCC1)C1COCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cc1nc(nn1C1CCCCC1)C1COCC1
• InChI: InChI=1S/C17H24N4OS/c1-12-18-14(11-23-12)9-16-19-17(13-7-8-22-10-13)20-21(16)15-5-3-2-4-6-15/h11,13,15H,2-10H2,1H3
• InChIKey: QEUABAPMVRMIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(tetrahydrofuran-3-yl)-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): 3.1031349
• LogD (pH = 7.4): 3.1049986
• Log P: 3.1050224
• 摩尔折射率: 102.2095 cm^3
• 极化性: 34.658882 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4