4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 540708
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(ncnn1CC)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCn1ncnc1CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C14H22N6O/c1-2-20-14(15-12-17-20)11-18-6-4-8-21-13(9-18)10-19-7-3-5-16-19/h3,5,7,12-13H,2,4,6,8-11H2,1H3
• InChIKey: JNTRMSHODGGLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7253725
• LogD (pH = 7.4): 0.17623365
• Log P: 0.21676469
• 摩尔折射率: 103.3563 cm^3
• 极化性: 30.57853 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.27
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 5