2-{2-[1-(2,5-dimethylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

• ChemBase编号: 441596
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(nc1CCc1nccnc1)C1CCOCC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1CCc1cnccn1)C1CCOCC1)C
• InChI: InChI=1S/C21H25N5O/c1-15-3-4-16(2)19(13-15)26-20(6-5-18-14-22-9-10-23-18)24-21(25-26)17-7-11-27-12-8-17/h3-4,9-10,13-14,17H,5-8,11-12H2,1-2H3
• InChIKey: UKAYFISLXDQVJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,5-dimethylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[2-(2,5-dimethylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]ethyl}pyrazine
• 别名: 2-{2-[1-(2,5-dimethylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0368752
• LogD (pH = 7.4): 3.0370727
• Log P: 3.037075
• 摩尔折射率: 106.0773 cm^3
• 极化性: 40.468914 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.08
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5