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

• ChemBase编号: 525828
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n1(nc(nc1CNC(=O)c1ccccc1)c1ccccc1)c1ncccc1C
• Canonical SMILES: O=C(c1ccccc1)NCc1nc(nn1c1ncccc1C)c1ccccc1
• InChI: InChI=1S/C22H19N5O/c1-16-9-8-14-23-21(16)27-19(15-24-22(28)18-12-6-3-7-13-18)25-20(26-27)17-10-4-2-5-11-17/h2-14H,15H2,1H3,(H,24,28)
• InChIKey: PZCPVNSCJOKJDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.793726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.477884
• LogD (pH = 7.4): 4.4779716
• Log P: 4.477973
• 摩尔折射率: 120.1174 cm^3
• 极化性: 41.267086 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.96
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5