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

• ChemBase编号: 722086
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: n1nc(cn1CC(=O)Nc1cc(ccc1C)F)C1CC=CCC1
• Canonical SMILES: O=C(Nc1cc(F)ccc1C)Cn1nnc(c1)C1CCC=CC1
• InChI: InChI=1S/C17H19FN4O/c1-12-7-8-14(18)9-15(12)19-17(23)11-22-10-16(20-21-22)13-5-3-2-4-6-13/h2-3,7-10,13H,4-6,11H2,1H3,(H,19,23)
• InChIKey: WPVLZVNXPBSHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclohex-3-en-1-yl)-1H-1,2,3-triazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-[4-(cyclohex-3-en-1-yl)-1,2,3-triazol-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
• 别名: 2-(4-cyclohex-3-en-1-yl-1H-1,2,3-triazol-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.882279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4715858
• LogD (pH = 7.4): 3.471588
• Log P: 3.4715893
• 摩尔折射率: 99.8482 cm^3
• 极化性: 32.181164 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.53
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4