1-(3-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 711148
• 分子式: C15H16N10O
• 平均质量: 352.35394
• 单一同位素质量: 352.15085518
• SMILES: n1c(nn(c1COc1cc(n2nnnc2)ccc1)CC)Cn1ncnc1
• Canonical SMILES: CCn1nc(nc1COc1cccc(c1)n1cnnn1)Cn1ncnc1
• InChI: InChI=1S/C15H16N10O/c1-2-24-15(19-14(20-24)7-23-10-16-9-18-23)8-26-13-5-3-4-12(6-13)25-11-17-21-22-25/h3-6,9-11H,2,7-8H2,1H3
• InChIKey: SQWSYUCMQRYYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(3-{[2-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methoxy}phenyl)-1,2,3,4-tetrazole
• 别名: 1-(3-{[1-ethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methoxy}phenyl)-1H-tetrazole

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.46719894
• LogD (pH = 7.4): 0.4674139
• Log P: 0.46741664
• 摩尔折射率: 118.4226 cm^3
• 极化性: 34.653824 Å^3
• 极化表面积: 114.25 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: 8
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.85
• 极化表面积: 114.25 Å^2
• 可自由旋转的化学键: 7