2-{1-ethyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 609557
• 分子式: C14H16N8O2
• 平均质量: 328.32924
• 单一同位素质量: 328.13962179
• SMILES: n1c(n(nc1CC(=O)N)CC)COc1cc(n2nnnc2)ccc1
• Canonical SMILES: CCn1nc(nc1COc1cccc(c1)n1cnnn1)CC(=O)N
• InChI: InChI=1S/C14H16N8O2/c1-2-21-14(17-13(18-21)7-12(15)23)8-24-11-5-3-4-10(6-11)22-9-16-19-20-22/h3-6,9H,2,7-8H2,1H3,(H2,15,23)
• InChIKey: VGINZSZEASEGLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-ethyl-5-[3-(1,2,3,4-tetrazol-1-yl)phenoxymethyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-(1-ethyl-5-{[3-(1H-tetrazol-1-yl)phenoxy]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.500012
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.23688935
• LogD (pH = 7.4): 0.23689567
• Log P: 0.23689575
• 摩尔折射率: 99.0125 cm^3
• 极化性: 32.264824 Å^3
• 极化表面积: 126.63 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: 7
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.35
• 极化表面积: 126.63 Å^2
• 可自由旋转的化学键: 7