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

• ChemBase编号: 582432
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1c(n(nc1C1CCOCC1)C1CCCCC1)c1ccc(n2nnnc2)cc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1c1ccc(cc1)n1cnnn1)C1CCOCC1
• InChI: InChI=1S/C20H25N7O/c1-2-4-18(5-3-1)27-20(22-19(23-27)15-10-12-28-13-11-15)16-6-8-17(9-7-16)26-14-21-24-25-26/h6-9,14-15,18H,1-5,10-13H2
• InChIKey: PXIHYDALQOLFAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2024593
• LogD (pH = 7.4): 3.202519
• Log P: 3.2025197
• 摩尔折射率: 130.5613 cm^3
• 极化性: 41.180576 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.47
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4