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

• ChemBase编号: 552849
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: c1(n(ncn1)C1CCCCC1)Cc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C13H18N4S/c1-10-16-11(8-18-10)7-13-14-9-15-17(13)12-5-3-2-4-6-12/h8-9,12H,2-7H2,1H3
• InChIKey: ZRDUGLBHUNVUEO-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]-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-triazole
• 别名: 1-cyclohexyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.636983
• LogD (pH = 7.4): 2.6389441
• Log P: 2.6389692
• 摩尔折射率: 83.5894 cm^3
• 极化性: 27.398024 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.92
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3