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

• ChemBase编号: 448620
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: n1(c2c(c3cc(NC(=O)C)ccc3)cc(cn2)C)cnnc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C16H15N5O/c1-11-6-15(16(17-8-11)21-9-18-19-10-21)13-4-3-5-14(7-13)20-12(2)22/h3-10H,1-2H3,(H,20,22)
• InChIKey: FNBZCKZKCRLLCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5511009
• 摩尔折射率: 97.4196 cm^3
• 极化性: 32.556545 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
• Acid pKa: 14.180537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5361744
• LogD (pH = 7.4): 1.5509094

Provided by Chembridge

• Log P: 1.12
• LOG S: -2.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1