6-(1-methyl-1H-imidazol-2-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyridazin-3-amine

• ChemBase编号: 736445
• 分子式: C13H16N8
• 平均质量: 284.31974
• 单一同位素质量: 284.14979255
• SMILES: c1(c2nnc(NC(Cn3ncnc3)C)cc2)n(ccn1)C
• Canonical SMILES: CC(Cn1cncn1)Nc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C13H16N8/c1-10(7-21-9-14-8-16-21)17-12-4-3-11(18-19-12)13-15-5-6-20(13)2/h3-6,8-10H,7H2,1-2H3,(H,17,19)
• InChIKey: PJWIVAKTOCVVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.092434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3161196
• LogD (pH = 7.4): 0.31847197
• Log P: 0.31850204
• 摩尔折射率: 103.4381 cm^3
• 极化性: 29.515 Å^3
• 极化表面积: 86.34 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: 1
• Log P: -0.37
• LOG S: -2.27
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5