N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-fluoro-N,2-dimethylbenzamide

• ChemBase编号: 733040
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: c1(n(cnn1)CC)CN(C(=O)c1c(cc(cc1)F)C)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1ccc(cc1C)F)C
• InChI: InChI=1S/C14H17FN4O/c1-4-19-9-16-17-13(19)8-18(3)14(20)12-6-5-11(15)7-10(12)2/h5-7,9H,4,8H2,1-3H3
• InChIKey: TXHZXXCJFZZFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-fluoro-N,2-dimethylbenzamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-N,2-dimethylbenzamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-4-fluoro-N,2-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.226445
• LogD (pH = 7.4): 1.226562
• Log P: 1.2265635
• 摩尔折射率: 76.9433 cm^3
• 极化性: 27.449202 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -3.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3