3-[4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl]-N-(2,5-dimethylphenyl)propanamide

• ChemBase编号: 450143
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1nn(cc1c1cc(C#N)ccc1)CCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)CCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C20H19N5O/c1-14-6-7-15(2)18(10-14)22-20(26)8-9-25-13-19(23-24-25)17-5-3-4-16(11-17)12-21/h3-7,10-11,13H,8-9H2,1-2H3,(H,22,26)
• InChIKey: JHPZYWCKSAGLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
• IUPAC传统名: 3-[4-(3-cyanophenyl)-1,2,3-triazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
• 别名: 3-[4-(3-cyanophenyl)-1H-1,2,3-triazol-1-yl]-N-(2,5-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.286529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0855417
• LogD (pH = 7.4): 4.0855427
• Log P: 4.0855427
• 摩尔折射率: 112.9479 cm^3
• 极化性: 38.897163 Å^3
• 极化表面积: 83.6 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: 1
• Log P: 3.54
• LOG S: -5.01
• 极化表面积: 83.6 Å^2
• 可自由旋转的化学键: 5