2-{3-[(2-methoxyphenyl)methyl]-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl}morpholine

• ChemBase编号: 786922
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nc(n1)Cc1c(OC)cccc1)C1OCCNC1)c1nc(ccc1)C
• Canonical SMILES: COc1ccccc1Cc1nc(n(n1)c1cccc(n1)C)C1OCCNC1
• InChI: InChI=1S/C20H23N5O2/c1-14-6-5-9-19(22-14)25-20(17-13-21-10-11-27-17)23-18(24-25)12-15-7-3-4-8-16(15)26-2/h3-9,17,21H,10-13H2,1-2H3
• InChIKey: JKHGZTCVVAHCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-methoxyphenyl)methyl]-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl}morpholine
• IUPAC传统名: 2-{5-[(2-methoxyphenyl)methyl]-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl}morpholine
• 别名: 2-[3-(2-methoxybenzyl)-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.456301
• LogD (pH = 7.4): 2.1493728
• Log P: 2.6126323
• 摩尔折射率: 103.5462 cm^3
• 极化性: 39.44701 Å^3
• 极化表面积: 74.09 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: 1
• Log P: 1.41
• LOG S: -2.06
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 5