N-cyclohexyl-3-[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpropanamide

• ChemBase编号: 773929
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1(c(ncn1)CCC(=O)N(C1CCCCC1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncnc1CCC(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C18H23FN4O/c1-22(15-7-3-2-4-8-15)18(24)11-10-17-20-13-21-23(17)16-9-5-6-14(19)12-16/h5-6,9,12-13,15H,2-4,7-8,10-11H2,1H3
• InChIKey: GNXIWEYLCSHTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpropanamide
• IUPAC传统名: N-cyclohexyl-3-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]-N-methylpropanamide
• 别名: N-cyclohexyl-3-[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.902814
• LogD (pH = 7.4): 2.9028537
• Log P: 2.9028542
• 摩尔折射率: 91.774 cm^3
• 极化性: 35.077274 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5