2-{5-[(carbamoylamino)methyl]-1-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 652954
• 分子式: C12H12Cl2N6O2
• 平均质量: 343.16868
• 单一同位素质量: 342.03987901
• SMILES: n1(c(nc(n1)CC(=O)N)CNC(=O)N)c1cc(ccc1Cl)Cl
• Canonical SMILES: NC(=O)NCc1nc(nn1c1cc(Cl)ccc1Cl)CC(=O)N
• InChI: InChI=1S/C12H12Cl2N6O2/c13-6-1-2-7(14)8(3-6)20-11(5-17-12(16)22)18-10(19-20)4-9(15)21/h1-3H,4-5H2,(H2,15,21)(H3,16,17,22)
• InChIKey: SBRZYCJPEBYKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(carbamoylamino)methyl]-1-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(carbamoylamino)methyl]-1-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-{[(aminocarbonyl)amino]methyl}-1-(2,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.12563
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.911014
• LogD (pH = 7.4): 0.91101813
• Log P: 0.9110189
• 摩尔折射率: 81.915 cm^3
• 极化性: 31.363317 Å^3
• 极化表面积: 128.92 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: 3
• Log P: 0.33
• LOG S: -3.29
• 极化表面积: 128.92 Å^2
• 可自由旋转的化学键: 5