2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(morpholin-4-yl)butyl]acetamide

• ChemBase编号: 728750
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: n1c([nH]nc1CC)SCC(=O)NCC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)CNC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C14H25N5O2S/c1-3-11(19-5-7-21-8-6-19)9-15-13(20)10-22-14-16-12(4-2)17-18-14/h11H,3-10H2,1-2H3,(H,15,20)(H,16,17,18)
• InChIKey: IWSQEOODHLFTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(morpholin-4-yl)butyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(morpholin-4-yl)butyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-(2-morpholin-4-ylbutyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.251488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49863812
• LogD (pH = 7.4): 1.2888712
• Log P: 1.2740525
• 摩尔折射率: 89.3905 cm^3
• 极化性: 34.079014 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.02
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8