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

• ChemBase编号: 849147
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(nc(n1)COc1ccccc1)CC1NCCOC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1CC1COCCN1)COc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-15-7-8-22-19(11-15)25-20(12-16-13-26-10-9-21-16)23-18(24-25)14-27-17-5-3-2-4-6-17/h2-8,11,16,21H,9-10,12-14H2,1H3
• InChIKey: QLRYMNNOMXSWQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5924871
• LogD (pH = 7.4): 2.3157866
• Log P: 2.8665967
• 摩尔折射率: 103.3972 cm^3
• 极化性: 39.449085 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.98
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6