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

• ChemBase编号: 557512
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC(Cc1ncccc1C)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NC(Cc1ncccc1C)C)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-4-25-20(17-10-6-5-7-11-17)24-26(21(25)28)14-19(27)23-16(3)13-18-15(2)9-8-12-22-18/h5-12,16H,4,13-14H2,1-3H3,(H,23,27)
• InChIKey: SVIHCVXYGUISOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.619191
• LogD (pH = 7.4): 2.746559
• Log P: 2.7484746
• 摩尔折射率: 107.2745 cm^3
• 极化性: 40.901474 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: 0.63
• LOG S: -1.21
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7