2-(1-cyclohexyl-1H-1,2,4-triazol-5-yl)-5-methylpyrazine

• ChemBase编号: 594960
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(n(ncn1)C1CCCCC1)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)c1ncnn1C1CCCCC1
• InChI: InChI=1S/C13H17N5/c1-10-7-15-12(8-14-10)13-16-9-17-18(13)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
• InChIKey: QDCFBABFEMNODD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.620499
• LogD (pH = 7.4): 1.6205026
• Log P: 1.6205027
• 摩尔折射率: 90.157 cm^3
• 极化性: 26.747957 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.05
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2