N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 585893
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(ncnn1C)C(NC(=O)Cc1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Cc1cccnc1)C
• InChI: InChI=1S/C15H21N5O/c1-11(2)7-13(15-17-10-18-20(15)3)19-14(21)8-12-5-4-6-16-9-12/h4-6,9-11,13H,7-8H2,1-3H3,(H,19,21)
• InChIKey: VUAUMMBKQNGODI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.626339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0908262
• LogD (pH = 7.4): 1.1707597
• Log P: 1.1719096
• 摩尔折射率: 92.1122 cm^3
• 极化性: 30.811958 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -1.49
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6