2-[1-(2,5-dimethylphenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 473118
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1(c(c2cn(nc2)C)nc(n1)CC(=O)N)c1c(ccc(c1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cnn(c1)C)c1cc(C)ccc1C
• InChI: InChI=1S/C16H18N6O/c1-10-4-5-11(2)13(6-10)22-16(12-8-18-21(3)9-12)19-15(20-22)7-14(17)23/h4-6,8-9H,7H2,1-3H3,(H2,17,23)
• InChIKey: QGUZKTDCUWYTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,5-dimethylphenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,5-dimethylphenyl)-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,5-dimethylphenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.038134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2709348
• LogD (pH = 7.4): 2.2709608
• Log P: 2.2709613
• 摩尔折射率: 110.4719 cm^3
• 极化性: 33.785713 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.17
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 4