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

• ChemBase编号: 675884
• 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(c1cc(F)ccc1)N(C)C)C1CCCCC1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C19H26FN5O/c1-24(2)18(14-7-6-8-15(20)11-14)19(26)21-12-17-23-22-13-25(17)16-9-4-3-5-10-16/h6-8,11,13,16,18H,3-5,9-10,12H2,1-2H3,(H,21,26)
• InChIKey: OAQCAXHVZOVLCW-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-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.349715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4874286
• LogD (pH = 7.4): 1.7852147
• Log P: 1.9056821
• 摩尔折射率: 100.3874 cm^3
• 极化性: 37.706993 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