2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-5-methylpyrazine

• ChemBase编号: 334572
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: n1(c(nc(n1)C1CC1)c1ncc(nc1)C)c1c(cncc1)C
• Canonical SMILES: Cc1cnc(cn1)c1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C16H16N6/c1-10-7-17-6-5-14(10)22-16(13-9-18-11(2)8-19-13)20-15(21-22)12-3-4-12/h5-9,12H,3-4H2,1-2H3
• InChIKey: FQZJRLFQXQMQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-5-methylpyrazine
• IUPAC传统名: 2-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-5-methylpyrazine
• 别名: 2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-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): 1.0026643
• LogD (pH = 7.4): 1.6040314
• Log P: 1.9896185
• 摩尔折射率: 93.509 cm^3
• 极化性: 32.35944 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.97
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3