2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 435327
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1nc(ccc1)C)CCc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-16-7-6-10-19(23-16)11-13-22-20(27)15-26-21(28)25(17(2)24-26)14-12-18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3,(H,22,27)
• InChIKey: ARJLPOWTINYXNE-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-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[2-(6-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.093407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5630776
• LogD (pH = 7.4): 1.7490112
• Log P: 1.7520003
• 摩尔折射率: 106.3545 cm^3
• 极化性: 40.916237 Å^3
• 极化表面积: 77.9 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.14
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8