N-(3-fluoro-2-methylphenyl)-2-{[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amino}acetamide

• ChemBase编号: 694398
• 分子式: C17H24FN5O
• 平均质量: 333.4037632
• 单一同位素质量: 333.19648863
• SMILES: c1(ncnn1C)C(NCC(=O)Nc1c(c(F)ccc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NCC(=O)Nc1cccc(c1C)F)C
• InChI: InChI=1S/C17H24FN5O/c1-11(2)8-15(17-20-10-21-23(17)4)19-9-16(24)22-14-7-5-6-13(18)12(14)3/h5-7,10-11,15,19H,8-9H2,1-4H3,(H,22,24)
• InChIKey: WCKJQJVULVRCQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.185943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6536903
• LogD (pH = 7.4): 2.6801157
• Log P: 2.7373846
• 摩尔折射率: 104.4975 cm^3
• 极化性: 34.667908 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.42
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7