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

• ChemBase编号: 731794
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(n(cnn1)CCC)CNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C17H24N6O2/c1-2-6-23-13-20-21-15(23)12-19-17(24)16(14-4-3-5-18-11-14)22-7-9-25-10-8-22/h3-5,11,13,16H,2,6-10,12H2,1H3,(H,19,24)
• InChIKey: PHBSYWHNUWIDCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.631605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66339904
• LogD (pH = 7.4): -0.59408945
• Log P: -0.593133
• 摩尔折射率: 95.347 cm^3
• 极化性: 36.01187 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 0.01
• LOG S: -1.73
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7