4-{[1-tert-butyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl](pyridin-3-yl)methyl}morpholine

• ChemBase编号: 736651
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(nn1C(C)(C)C)c1cnccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CC(n1nc(nc1C(c1cccnc1)N1CCOCC1)c1cccnc1)(C)C
• InChI: InChI=1S/C21H26N6O/c1-21(2,3)27-20(24-19(25-27)17-7-5-9-23-15-17)18(16-6-4-8-22-14-16)26-10-12-28-13-11-26/h4-9,14-15,18H,10-13H2,1-3H3
• InChIKey: HKFFYJGZCJHUFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1040707
• LogD (pH = 7.4): 2.1814435
• Log P: 2.1825085
• 摩尔折射率: 130.3405 cm^3
• 极化性: 42.307995 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 2.13
• LOG S: -1.47
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5