1-{2-[1-cyclohexyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 632738
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1n(c(nc1C1CCOCC1)CCn1nnnc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1CCn1cnnn1)C1CCOCC1
• InChI: InChI=1S/C16H25N7O/c1-2-4-14(5-3-1)23-15(6-9-22-12-17-20-21-22)18-16(19-23)13-7-10-24-11-8-13/h12-14H,1-11H2
• InChIKey: YLLVZJSMXNJHQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-cyclohexyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[2-cyclohexyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]ethyl}-1,2,3,4-tetrazole
• 别名: 1-{2-[1-cyclohexyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.582313
• LogD (pH = 7.4): 1.5826043
• Log P: 1.5826081
• 摩尔折射率: 114.6404 cm^3
• 极化性: 33.827682 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.78
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5