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

• ChemBase编号: 735421
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(nc(n1)COc1ccccc1)C1CCN(CC1)C)c1ncc(nc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cnc(cn1)C)COc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-15-12-22-18(13-21-15)20-23-19(14-27-17-6-4-3-5-7-17)24-26(20)16-8-10-25(2)11-9-16/h3-7,12-13,16H,8-11,14H2,1-2H3
• InChIKey: JVUAUIZPKWYLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]pyrazine
• IUPAC传统名: 2-methyl-5-[2-(1-methylpiperidin-4-yl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrazine
• 别名: 2-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(phenoxymethyl)-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): -1.3377031
• LogD (pH = 7.4): 0.34806037
• Log P: 1.8791083
• 摩尔折射率: 125.1804 cm^3
• 极化性: 40.387047 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: 2.84
• LOG S: -3.27
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5