N-tert-butyl-2-methyl-3-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 502386
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C17H24N6O3/c1-9-11(14(24)21-17(3,4)5)7-6-8-12(9)19-15(25)18-10(2)13-20-16(26)23-22-13/h6-8,10H,1-5H3,(H,21,24)(H2,18,19,25)(H2,20,22,23,26)
• InChIKey: HQTSEBORVZZVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-({[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)benzamide
• 别名: N-(tert-butyl)-2-methyl-3-[({[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 8.381835
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 1.4524919
• LogD (pH = 7.4): 1.4133345
• Log P: 1.4530189
• 摩尔折射率: 98.4167 cm^3
• 极化性: 36.249928 Å^3
• 极化表面积: 123.72 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: 4
• 质子供体: 5
• Log P: 0.52
• LOG S: -2.27
• 极化表面积: 131.77 Å^2
• 可自由旋转的化学键: 5