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

• ChemBase编号: 738468
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c1(c2sc(nc2)c2c(C)cccc2)nnn(c1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1nnc(c1)c1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H16N6S/c1-12-5-3-4-6-15(12)18-21-9-17(25-18)16-11-24(23-22-16)10-14-8-19-13(2)7-20-14/h3-9,11H,10H2,1-2H3
• InChIKey: JRTSCGFXQUKXJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7489061
• LogD (pH = 7.4): 2.7489657
• Log P: 2.7489665
• 摩尔折射率: 117.586 cm^3
• 极化性: 38.380157 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.95
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4