2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 764336
• 分子式: C12H17N7O
• 平均质量: 275.30968
• 单一同位素质量: 275.1494582
• SMILES: n1(c(nnc1)CNCC(=O)Nc1nccnc1)CCC
• Canonical SMILES: CCCn1cnnc1CNCC(=O)Nc1cnccn1
• InChI: InChI=1S/C12H17N7O/c1-2-5-19-9-16-18-11(19)7-14-8-12(20)17-10-6-13-3-4-15-10/h3-4,6,9,14H,2,5,7-8H2,1H3,(H,15,17,20)
• InChIKey: GEQCYGHYAHSINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[(4-propyl-1,2,4-triazol-3-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.337466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0294068
• LogD (pH = 7.4): -1.3231034
• Log P: -1.2997563
• 摩尔折射率: 76.3349 cm^3
• 极化性: 27.806055 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.51
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7