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

• ChemBase编号: 701589
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)C(c1ccccc1)c1ccccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H18N4O2/c1-12(16-20-18(24)22-21-16)19-17(23)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,1H3,(H,19,23)(H2,20,21,22,24)
• InChIKey: IQCWUEJHTBGCJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.38263
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4142268
• LogD (pH = 7.4): 2.375137
• Log P: 2.4147527
• 摩尔折射率: 89.8544 cm^3
• 极化性: 34.519238 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.4
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5