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

• ChemBase编号: 501481
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(nc(nn1CCc1ccccc1)Cn1ncnc1)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)c1nc(nn1CCc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C18H18N8/c1-14-9-21-16(10-20-14)18-23-17(11-25-13-19-12-22-25)24-26(18)8-7-15-5-3-2-4-6-15/h2-6,9-10,12-13H,7-8,11H2,1H3
• InChIKey: OAQVJFLRFVFNTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6277965
• LogD (pH = 7.4): 1.62801
• Log P: 1.6280128
• 摩尔折射率: 130.7112 cm^3
• 极化性: 36.911682 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.33
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6