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

• ChemBase编号: 493184
• 分子式: C15H19N7
• 平均质量: 297.35826
• 单一同位素质量: 297.17019364
• SMILES: c1(c2nnc(NC(CCn3nccc3)C)cc2)n(ccn1)C
• Canonical SMILES: CC(Nc1ccc(nn1)c1nccn1C)CCn1cccn1
• InChI: InChI=1S/C15H19N7/c1-12(6-10-22-9-3-7-17-22)18-14-5-4-13(19-20-14)15-16-8-11-21(15)2/h3-5,7-9,11-12H,6,10H2,1-2H3,(H,18,20)
• InChIKey: FCESPNDUSSCHAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.111988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.062677
• LogD (pH = 7.4): 1.0649524
• Log P: 1.0649815
• 摩尔折射率: 109.1294 cm^3
• 极化性: 32.222214 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.21
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6