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

• ChemBase编号: 831280
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1(c(nc(n1)C)CC1NCCOC1)c1nc(ccc1)C
• Canonical SMILES: Cc1nn(c(n1)CC1COCCN1)c1cccc(n1)C
• InChI: InChI=1S/C14H19N5O/c1-10-4-3-5-13(16-10)19-14(17-11(2)18-19)8-12-9-20-7-6-15-12/h3-5,12,15H,6-9H2,1-2H3
• InChIKey: YAORAGOWLFTFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2060422
• LogD (pH = 7.4): 0.5197276
• Log P: 1.0793781
• 摩尔折射率: 76.9854 cm^3
• 极化性: 29.109077 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.24
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3