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

• ChemBase编号: 413452
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(n(cnn1)CC)CN(C(=O)Cc1ncccc1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)Cc1ccccn1)C
• InChI: InChI=1S/C13H17N5O/c1-3-18-10-15-16-12(18)9-17(2)13(19)8-11-6-4-5-7-14-11/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: SQSQWXPGSIAXGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30857038
• LogD (pH = 7.4): -0.2815726
• Log P: -0.28121656
• 摩尔折射率: 73.2082 cm^3
• 极化性: 27.146986 Å^3
• 极化表面积: 63.91 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: 0
• Log P: -0.59
• LOG S: -0.6
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5