N-{2-[1-cyclohexyl-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 775039
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1(c(nc(n1)COc1cc(F)ccc1)CCNC(=O)C)C1CCCCC1
• Canonical SMILES: CC(=O)NCCc1nc(nn1C1CCCCC1)COc1cccc(c1)F
• InChI: InChI=1S/C19H25FN4O2/c1-14(25)21-11-10-19-22-18(13-26-17-9-5-6-15(20)12-17)23-24(19)16-7-3-2-4-8-16/h5-6,9,12,16H,2-4,7-8,10-11,13H2,1H3,(H,21,25)
• InChIKey: VKAMBAHJBHZFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-cyclohexyl-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[2-cyclohexyl-5-(3-fluorophenoxymethyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-(2-{1-cyclohexyl-3-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-5-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.209258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8833957
• LogD (pH = 7.4): 2.8834047
• Log P: 2.883405
• 摩尔折射率: 107.8962 cm^3
• 极化性: 36.877003 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7