N-{3-acetamido-5-[1-(3-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}acetamide

• ChemBase编号: 393385
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1(c(nc(n1)C(C)C)c1cc(NC(=O)C)cc(NC(=O)C)c1)c1ncccc1C
• Canonical SMILES: CC(=O)Nc1cc(NC(=O)C)cc(c1)c1nc(nn1c1ncccc1C)C(C)C
• InChI: InChI=1S/C21H24N6O2/c1-12(2)19-25-21(27(26-19)20-13(3)7-6-8-22-20)16-9-17(23-14(4)28)11-18(10-16)24-15(5)29/h6-12H,1-5H3,(H,23,28)(H,24,29)
• InChIKey: INQZLYCHCOGTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-acetamido-5-[1-(3-methylpyridin-2-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]phenyl}acetamide
• IUPAC传统名: N-{3-acetamido-5-[5-isopropyl-2-(3-methylpyridin-2-yl)-1,2,4-triazol-3-yl]phenyl}acetamide
• 别名: N,N'-{5-[3-isopropyl-1-(3-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,3-phenylene}diacetamide

理论计算性质

JChem

• Acid pKa: 13.504879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.62617
• LogD (pH = 7.4): 3.6263437
• Log P: 3.6263463
• 摩尔折射率: 125.445 cm^3
• 极化性: 42.194607 Å^3
• 极化表面积: 101.8 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: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.5
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5