N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 851874
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(NCC=C)cccc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H17N5O2/c1-3-8-15-11-7-5-4-6-10(11)13(20)16-9(2)12-17-14(21)19-18-12/h3-7,9,15H,1,8H2,2H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: UXTQYXBVIRJRJZ-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-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.382451
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.610739
• LogD (pH = 7.4): 1.572187
• Log P: 1.611825
• 摩尔折射率: 80.49 cm^3
• 极化性: 29.327423 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 1.36
• LOG S: -2.46
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6