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

• ChemBase编号: 649287
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC(Cc1nccnc1)C)CCc1ccccc1
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H24N6O2/c1-15(12-18-13-21-9-10-22-18)23-19(27)14-26-20(28)25(16(2)24-26)11-8-17-6-4-3-5-7-17/h3-7,9-10,13,15H,8,11-12,14H2,1-2H3,(H,23,27)
• InChIKey: OMOPYLMCYBIVBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.769467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8195284
• LogD (pH = 7.4): 0.81953263
• Log P: 0.8195327
• 摩尔折射率: 104.0249 cm^3
• 极化性: 40.110485 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.49
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 8