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

• ChemBase编号: 498996
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(nn(c1CCc1nccnc1)CC)COc1ccc(C(C)(C)C)cc1
• Canonical SMILES: CCn1nc(nc1CCc1cnccn1)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H27N5O/c1-5-26-20(11-8-17-14-22-12-13-23-17)24-19(25-26)15-27-18-9-6-16(7-10-18)21(2,3)4/h6-7,9-10,12-14H,5,8,11,15H2,1-4H3
• InChIKey: XCJHUNGNKSLFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(4-tert-butylphenoxymethyl)-1-ethyl-1H-1,2,4-triazol-5-yl]ethyl}pyrazine
• IUPAC传统名: 2-{2-[5-(4-tert-butylphenoxymethyl)-2-ethyl-1,2,4-triazol-3-yl]ethyl}pyrazine
• 别名: 2-(2-{3-[(4-tert-butylphenoxy)methyl]-1-ethyl-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): 3.5086188
• LogD (pH = 7.4): 3.5087159
• Log P: 3.5087173
• 摩尔折射率: 117.1625 cm^3
• 极化性: 40.579845 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.57
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 8