4-fluoro-3-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]benzamide

• ChemBase编号: 726866
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: c1(ncnn1C)C(NC(=O)c1cc(c(cc1)F)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc(c(c1)C)F)C
• InChI: InChI=1S/C16H21FN4O/c1-10(2)7-14(15-18-9-19-21(15)4)20-16(22)12-5-6-13(17)11(3)8-12/h5-6,8-10,14H,7H2,1-4H3,(H,20,22)
• InChIKey: DHADCBMRMPTEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-3-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]benzamide
• IUPAC传统名: 4-fluoro-3-methyl-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]benzamide
• 别名: 4-fluoro-3-methyl-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.787949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0654986
• LogD (pH = 7.4): 3.0655394
• Log P: 3.0655398
• 摩尔折射率: 95.4753 cm^3
• 极化性: 31.103533 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: 3.12
• LOG S: -4.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5