2-{3-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide

• ChemBase编号: 694521
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1(c(nc(n1)C)c1cc(OCC(=O)N)ccc1)c1cc(ncc1)C
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C17H17N5O2/c1-11-8-14(6-7-19-11)22-17(20-12(2)21-22)13-4-3-5-15(9-13)24-10-16(18)23/h3-9H,10H2,1-2H3,(H2,18,23)
• InChIKey: WNNNHKFDXXUFMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0765085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09586608
• LogD (pH = 7.4): 0.70493925
• Log P: 1.3912182
• 摩尔折射率: 100.1244 cm^3
• 极化性: 34.98281 Å^3
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.99
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5