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

• ChemBase编号: 699602
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1ncccc1C)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCc1ncccc1C
• InChI: InChI=1S/C20H23N5O2/c1-15-7-6-11-21-18(15)13-22-19(26)14-25-20(27)24(16(2)23-25)12-10-17-8-4-3-5-9-17/h3-9,11H,10,12-14H2,1-2H3,(H,22,26)
• InChIKey: MGBSRHLQVZLKBR-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-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.507101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8390913
• LogD (pH = 7.4): 1.8962547
• Log P: 1.8970388
• 摩尔折射率: 102.1048 cm^3
• 极化性: 39.07536 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.79
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7