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

• ChemBase编号: 482730
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(nc(n1)CC)c1ccc(C(=O)N2CCOCC2)cc1)c1nc(ccc1)C
• Canonical SMILES: CCc1nn(c(n1)c1ccc(cc1)C(=O)N1CCOCC1)c1cccc(n1)C
• InChI: InChI=1S/C21H23N5O2/c1-3-18-23-20(26(24-18)19-6-4-5-15(2)22-19)16-7-9-17(10-8-16)21(27)25-11-13-28-14-12-25/h4-10H,3,11-14H2,1-2H3
• InChIKey: SIUNHTFXCVFJEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0863287
• LogD (pH = 7.4): 3.0866315
• Log P: 3.0866354
• 摩尔折射率: 118.6411 cm^3
• 极化性: 40.754925 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.33
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4