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

• ChemBase编号: 405653
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(nn(c1CCc1nccnc1)CC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)CCc1cnccn1)CC
• InChI: InChI=1S/C19H23N5O2/c1-4-24-19(8-6-15-13-20-9-10-21-15)22-18(23-24)12-14-5-7-16(25-2)17(11-14)26-3/h5,7,9-11,13H,4,6,8,12H2,1-3H3
• InChIKey: XRPRRBMUACBKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}ethyl)pyrazine
• IUPAC传统名: 2-(2-{5-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl}ethyl)pyrazine
• 别名: 2-{2-[3-(3,4-dimethoxybenzyl)-1-ethyl-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8449562
• LogD (pH = 7.4): 1.8453612
• Log P: 1.8453665
• 摩尔折射率: 110.1828 cm^3
• 极化性: 37.583004 Å^3
• 极化表面积: 74.95 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.96
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 8