N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

• ChemBase编号: 697483
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n1(c(nnc1)CNC(=O)C(c1c(F)cccc1)N(C)C)C1CCCCC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C19H26FN5O/c1-24(2)18(15-10-6-7-11-16(15)20)19(26)21-12-17-23-22-13-25(17)14-8-4-3-5-9-14/h6-7,10-11,13-14,18H,3-5,8-9,12H2,1-2H3,(H,21,26)
• InChIKey: XUQGZCBMWPQFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.997971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0962306
• LogD (pH = 7.4): 1.8768158
• Log P: 1.9056821
• 摩尔折射率: 100.3874 cm^3
• 极化性: 37.706818 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.23
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6