N-{2-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

• ChemBase编号: 478772
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1(c(ncn1)CCNC(=O)c1c(F)cccc1)CC1CCCCC1
• Canonical SMILES: O=C(c1ccccc1F)NCCc1ncnn1CC1CCCCC1
• InChI: InChI=1S/C18H23FN4O/c19-16-9-5-4-8-15(16)18(24)20-11-10-17-21-13-22-23(17)12-14-6-2-1-3-7-14/h4-5,8-9,13-14H,1-3,6-7,10-12H2,(H,20,24)
• InChIKey: NYHVVXCWXDVKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide
• IUPAC传统名: N-{2-[2-(cyclohexylmethyl)-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
• 别名: N-{2-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.260635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.080445
• LogD (pH = 7.4): 3.0805383
• Log P: 3.0805402
• 摩尔折射率: 102.711 cm^3
• 极化性: 34.129097 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6