2-{5-[2-(1H-imidazol-2-yl)phenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 817658
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(nc(n1)CCOC)c1c(c2ncc[nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: COCCc1nc(n(n1)c1cccc(n1)C)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C20H20N6O/c1-14-6-5-9-18(23-14)26-20(24-17(25-26)10-13-27-2)16-8-4-3-7-15(16)19-21-11-12-22-19/h3-9,11-12H,10,13H2,1-2H3,(H,21,22)
• InChIKey: LJGHSFVDUDAAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{5-[2-(1H-imidazol-2-yl)phenyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-[5-[2-(1H-imidazol-2-yl)phenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]-6-methylpyridine

理论计算性质

JChem

• Acid pKa: 12.417704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7265356
• LogD (pH = 7.4): 3.317045
• Log P: 3.3380377
• 摩尔折射率: 125.2771 cm^3
• 极化性: 40.215565 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6