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

• ChemBase编号: 761332
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nnn(c1)Cc1ncc(nc1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1nnn(c1)Cc1cnc(cn1)C
• InChI: InChI=1S/C17H19N5O3/c1-11-7-19-12(8-18-11)9-22-10-14(20-21-22)13-5-6-15(23-2)17(25-4)16(13)24-3/h5-8,10H,9H2,1-4H3
• InChIKey: NZSWZJBPORWAGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0822501
• LogD (pH = 7.4): 1.082262
• Log P: 1.0822623
• 摩尔折射率: 101.8403 cm^3
• 极化性: 36.105503 Å^3
• 极化表面积: 84.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.04
• 极化表面积: 84.18 Å^2
• 可自由旋转的化学键: 6