N-(2-fluoro-4-methylphenyl)-2-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]acetamide

• ChemBase编号: 608309
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(nnn(c1)CC(=O)Nc1c(cc(cc1)C)F)C(c1ccccc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)Cn1nnc(c1)C(c1ccccc1)C
• InChI: InChI=1S/C19H19FN4O/c1-13-8-9-17(16(20)10-13)21-19(25)12-24-11-18(22-23-24)14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,21,25)
• InChIKey: WGTIUWGOHBOUTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]acetamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-[4-(1-phenylethyl)-1,2,3-triazol-1-yl]acetamide
• 别名: N-(2-fluoro-4-methylphenyl)-2-[4-(1-phenylethyl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.541296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0973315
• LogD (pH = 7.4): 4.097305
• Log P: 4.097335
• 摩尔折射率: 106.8258 cm^3
• 极化性: 35.357098 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.23
• LOG S: -4.43
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5