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

• ChemBase编号: 705520
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(c(nc(n1)C)c1cc(NC(=O)C)ccc1)c1ncccc1C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1nc(nn1c1ncccc1C)C
• InChI: InChI=1S/C17H17N5O/c1-11-6-5-9-18-16(11)22-17(19-12(2)21-22)14-7-4-8-15(10-14)20-13(3)23/h4-10H,1-3H3,(H,20,23)
• InChIKey: BSTDMMQXXYEOLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1104121
• LogD (pH = 7.4): 3.1105998
• Log P: 3.1106024
• 摩尔折射率: 101.3806 cm^3
• 极化性: 33.627804 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.46
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3