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

• ChemBase编号: 460845
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCCc1ccncc1
• InChI: InChI=1S/C19H21N5O2/c1-15-22-24(19(26)23(15)13-17-5-3-2-4-6-17)14-18(25)21-12-9-16-7-10-20-11-8-16/h2-8,10-11H,9,12-14H2,1H3,(H,21,25)
• InChIKey: RPTABSYESFYMES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1858505
• LogD (pH = 7.4): 1.3004093
• Log P: 1.3021455
• 摩尔折射率: 97.5858 cm^3
• 极化性: 37.310867 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: -0.69
• LOG S: -1.18
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7