N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 762298
• 分子式: C13H16N8
• 平均质量: 284.31974
• 单一同位素质量: 284.14979255
• SMILES: c1(nc([nH]n1)C)C(Nc1nnc(c2n(ccn2)C)cc1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C13H16N8/c1-8(12-16-9(2)17-20-12)15-11-5-4-10(18-19-11)13-14-6-7-21(13)3/h4-8H,1-3H3,(H,15,19)(H,16,17,20)
• InChIKey: URVIGCWHBLFEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 9.02733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8955024
• LogD (pH = 7.4): 0.8881426
• Log P: 0.89800936
• 摩尔折射率: 92.7722 cm^3
• 极化性: 29.514055 Å^3
• 极化表面积: 97.2 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: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.34
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4