2-[1-(3-methylpyridin-2-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrazine

• ChemBase编号: 423412
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: n1(c(nc(n1)CCc1ccccc1)c1nccnc1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1c1nccnc1)CCc1ccccc1
• InChI: InChI=1S/C20H18N6/c1-15-6-5-11-23-19(15)26-20(17-14-21-12-13-22-17)24-18(25-26)10-9-16-7-3-2-4-8-16/h2-8,11-14H,9-10H2,1H3
• InChIKey: AMFGRTMCGJWHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylpyridin-2-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrazine
• IUPAC传统名: 2-[2-(3-methylpyridin-2-yl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]pyrazine
• 别名: 2-[1-(3-methylpyridin-2-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.926295
• LogD (pH = 7.4): 3.9264235
• Log P: 3.9264252
• 摩尔折射率: 111.1547 cm^3
• 极化性: 38.342243 Å^3
• 极化表面积: 69.38 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: 3.51
• LOG S: -4.69
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5