N-methyl-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase编号: 777208
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC)CCc1ccccc1
• Canonical SMILES: CNC(=O)Cn1nc(n(c1=O)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-20-17(24)14-23-19(25)22(13-12-15-8-4-2-5-9-15)18(21-23)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,20,24)
• InChIKey: ABUYHCWPLJXVGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.212768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6495192
• LogD (pH = 7.4): 2.6495192
• Log P: 2.6495192
• 摩尔折射率: 95.8006 cm^3
• 极化性: 36.349216 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.34
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6