2-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-5-methylpyrazine

• ChemBase编号: 569830
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(nc(n1)CCOC)C1CCCCC1)c1ncc(nc1)C
• Canonical SMILES: COCCc1nn(c(n1)c1cnc(cn1)C)C1CCCCC1
• InChI: InChI=1S/C16H23N5O/c1-12-10-18-14(11-17-12)16-19-15(8-9-22-2)20-21(16)13-6-4-3-5-7-13/h10-11,13H,3-9H2,1-2H3
• InChIKey: QWMANQHNVAYKBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-5-methylpyrazine
• IUPAC传统名: 2-[2-cyclohexyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-5-methylpyrazine
• 别名: 2-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0145135
• LogD (pH = 7.4): 2.0145175
• Log P: 2.0145178
• 摩尔折射率: 105.9342 cm^3
• 极化性: 32.887665 Å^3
• 极化表面积: 65.72 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: 2.69
• LOG S: -3.69
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5