2-{3-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl}-5-methylpyrazine

• ChemBase编号: 572565
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)C1CCN(CC1)C)c1ncc(nc1)C
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)c1cnc(cn1)C)C1CCN(CC1)C
• InChI: InChI=1S/C21H26N6O/c1-15-13-23-18(14-22-15)21-24-20(12-16-6-4-5-7-19(16)28-3)25-27(21)17-8-10-26(2)11-9-17/h4-7,13-14,17H,8-12H2,1-3H3
• InChIKey: CEGSVNPMXQBKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl}-5-methylpyrazine
• IUPAC传统名: 2-{5-[(2-methoxyphenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl}-5-methylpyrazine
• 别名: 2-[3-(2-methoxybenzyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2254946
• LogD (pH = 7.4): 0.45488697
• Log P: 2.001002
• 摩尔折射率: 130.4034 cm^3
• 极化性: 42.148373 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.44
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5