2-[3-(3-methoxyphenoxymethyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine

• ChemBase编号: 681158
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(nc(n1)COc1cc(OC)ccc1)CSC)c1nc(ccc1)C
• Canonical SMILES: CSCc1nc(nn1c1cccc(n1)C)COc1cccc(c1)OC
• InChI: InChI=1S/C18H20N4O2S/c1-13-6-4-9-17(19-13)22-18(12-25-3)20-16(21-22)11-24-15-8-5-7-14(10-15)23-2/h4-10H,11-12H2,1-3H3
• InChIKey: MIULLJTVJGMTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxyphenoxymethyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[3-(3-methoxyphenoxymethyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazol-1-yl]-6-methylpyridine
• 别名: 2-{3-[(3-methoxyphenoxy)methyl]-5-[(methylthio)methyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 极化性: 38.094185 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4817357
• LogD (pH = 7.4): 3.48185
• Log P: 3.4818513
• 摩尔折射率: 100.3125 cm^3

Provided by Chembridge

• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.24