1-methyl-2-[5-(5-methylpyrazin-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole

• ChemBase编号: 850862
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(c2nc3c(n2C)cccc3)c(nc(n1)C1COCC1)c1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)c1nc(nn1c1nc2c(n1C)cccc2)C1COCC1
• InChI: InChI=1S/C19H19N7O/c1-12-9-21-15(10-20-12)18-23-17(13-7-8-27-11-13)24-26(18)19-22-14-5-3-4-6-16(14)25(19)2/h3-6,9-10,13H,7-8,11H2,1-2H3
• InChIKey: CBGIILWSCRGLMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[5-(5-methylpyrazin-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[5-(5-methylpyrazin-2-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]-1,3-benzodiazole
• 别名: 1-methyl-2-[5-(5-methylpyrazin-2-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2627544
• LogD (pH = 7.4): 2.2878926
• Log P: 2.2882233
• 摩尔折射率: 110.5017 cm^3
• 极化性: 39.430244 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.14
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 3