2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N,N-bis(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 473309
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1c([nH]nc1CC)SCC(=O)N(Cc1cnccc1)Cc1cnccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C18H20N6OS/c1-2-16-21-18(23-22-16)26-13-17(25)24(11-14-5-3-7-19-9-14)12-15-6-4-8-20-10-15/h3-10H,2,11-13H2,1H3,(H,21,22,23)
• InChIKey: QMLZYUSVDHURBB-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,N-bis(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(pyridin-3-ylmethyl)acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N,N-bis(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.246649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8409246
• LogD (pH = 7.4): 1.9292072
• Log P: 1.987343
• 摩尔折射率: 103.1622 cm^3
• 极化性: 38.895885 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 1.01
• LOG S: -1.45
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8