2-[1-(3,5-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 667254
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(c(nc(n1)CC(=O)N)Cc1cnccc1)c1cc(cc(c1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1cccnc1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C18H19N5O/c1-12-6-13(2)8-15(7-12)23-18(9-14-4-3-5-20-11-14)21-17(22-23)10-16(19)24/h3-8,11H,9-10H2,1-2H3,(H2,19,24)
• InChIKey: WIFHOBKJVLVBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,5-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3,5-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(3,5-dimethylphenyl)-5-(pyridin-3-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.756888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4987333
• LogD (pH = 7.4): 2.654726
• Log P: 2.657245
• 摩尔折射率: 93.4726 cm^3
• 极化性: 35.39402 Å^3
• 极化表面积: 86.69 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: 1.73
• LOG S: -1.72
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5