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

• ChemBase编号: 643101
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCCc1nc[nH]c1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC(=O)NCCc1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C17H20N6O2/c1-2-22-16(13-6-4-3-5-7-13)21-23(17(22)25)11-15(24)19-9-8-14-10-18-12-20-14/h3-7,10,12H,2,8-9,11H2,1H3,(H,18,20)(H,19,24)
• InChIKey: YZAZGGQZZRZEEH-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-[2-(1H-imidazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(1H-imidazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.096824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12858061
• LogD (pH = 7.4): 0.8656537
• Log P: 0.91768056
• 摩尔折射率: 92.9262 cm^3
• 极化性: 35.035976 Å^3
• 极化表面积: 93.69 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: 2
• Log P: -1.07
• LOG S: -2.08
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 7