N-(4-{1-[1-(3-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 406381
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(nnc(c1)c1ccc(NC(=O)C)cc1)C(c1ncccc1C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)C(c1ncccc1C)C
• InChI: InChI=1S/C18H19N5O/c1-12-5-4-10-19-18(12)13(2)23-11-17(21-22-23)15-6-8-16(9-7-15)20-14(3)24/h4-11,13H,1-3H3,(H,20,24)
• InChIKey: GHHHCRPBJOSDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[1-(3-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[1-(3-methylpyridin-2-yl)ethyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[1-(3-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.910477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.861181
• LogD (pH = 7.4): 2.9600427
• Log P: 2.9614744
• 摩尔折射率: 104.4142 cm^3
• 极化性: 36.158005 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.64
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4