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

• ChemBase编号: 787551
• 分子式: C14H17N7
• 平均质量: 283.33168
• 单一同位素质量: 283.15454358
• SMILES: c1(c2nnc(N(CCc3c[nH]nc3)C)cc2)n(ccn1)C
• Canonical SMILES: CN(c1ccc(nn1)c1nccn1C)CCc1c[nH]nc1
• InChI: InChI=1S/C14H17N7/c1-20(7-5-11-9-16-17-10-11)13-4-3-12(18-19-13)14-15-6-8-21(14)2/h3-4,6,8-10H,5,7H2,1-2H3,(H,16,17)
• InChIKey: QMDBAAAATFMVOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3092817
• LogD (pH = 7.4): 1.3114223
• Log P: 1.3114498
• 摩尔折射率: 94.1426 cm^3
• 极化性: 30.383871 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 1.01
• LOG S: -2.13
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5