2-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-5-methylpyrazine

• ChemBase编号: 562152
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(n(nc1C1CCCC1)CC)c1ncc(nc1)C
• Canonical SMILES: CCn1nc(nc1c1cnc(cn1)C)C1CCCC1
• InChI: InChI=1S/C14H19N5/c1-3-19-14(12-9-15-10(2)8-16-12)17-13(18-19)11-6-4-5-7-11/h8-9,11H,3-7H2,1-2H3
• InChIKey: FZVVJIZUKKKEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-5-methylpyrazine
• IUPAC传统名: 2-(5-cyclopentyl-2-ethyl-1,2,4-triazol-3-yl)-5-methylpyrazine
• 别名: 2-(3-cyclopentyl-1-ethyl-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): 2.262261
• LogD (pH = 7.4): 2.2622652
• Log P: 2.2622652
• 摩尔折射率: 95.117 cm^3
• 极化性: 28.50929 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.34
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3