2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 535997
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CC(C1)Oc1ccccc1CC
• InChI: InChI=1S/C17H22N4O2S/c1-3-12-7-5-6-8-14(12)23-13-9-21(10-13)16(22)11-24-17-18-15(4-2)19-20-17/h5-8,13H,3-4,9-11H2,1-2H3,(H,18,19,20)
• InChIKey: LTQTWPVUJIRPNW-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]-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(2-ethylphenoxy)azetidin-1-yl]ethanone
• 别名: 3-ethyl-5-({2-[3-(2-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}thio)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4083028
• LogD (pH = 7.4): 3.3529675
• Log P: 3.4090695
• 摩尔折射率: 96.1464 cm^3
• 极化性: 36.507862 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7