5-{1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine

• ChemBase编号: 434774
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n(cnn1)C1CCCCC1)Cn1nnc(c1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)Cc1nncn1C1CCCCC1
• InChI: InChI=1S/C17H21N7O/c1-25-17-8-7-13(9-18-17)15-10-23(22-20-15)11-16-21-19-12-24(16)14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3
• InChIKey: LIJVTLWQTOJHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine
• IUPAC传统名: 5-{1-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-1,2,3-triazol-4-yl}-2-methoxypyridine
• 别名: 5-{1-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0136766
• LogD (pH = 7.4): 2.0140789
• Log P: 2.014084
• 摩尔折射率: 105.7239 cm^3
• 极化性: 36.371273 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: 1.95
• LOG S: -3.34
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5