N-(2-fluoro-4-methylphenyl)-2-[(1-phenyl-1H-1,2,3-triazol-5-yl)formamido]acetamide

• ChemBase编号: 354386
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NCC(=O)Nc1c(cc(cc1)C)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C18H16FN5O2/c1-12-7-8-15(14(19)9-12)22-17(25)11-20-18(26)16-10-21-23-24(16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,26)(H,22,25)
• InChIKey: ICGCPXWQUIZABZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.670497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2409139
• LogD (pH = 7.4): 2.2408924
• Log P: 2.2409146
• 摩尔折射率: 96.2488 cm^3
• 极化性: 35.304737 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.69
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5