6-(1-methyl-1H-imidazol-2-yl)-N-(1-phenylethyl)pyridazin-3-amine

• ChemBase编号: 769643
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(c2nnc(NC(c3ccccc3)C)cc2)n(ccn1)C
• Canonical SMILES: CC(c1ccccc1)Nc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C16H17N5/c1-12(13-6-4-3-5-7-13)18-15-9-8-14(19-20-15)16-17-10-11-21(16)2/h3-12H,1-2H3,(H,18,20)
• InChIKey: IKXMNHJVBQRHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-(1-phenylethyl)pyridazin-3-amine
• IUPAC传统名: 6-(1-methylimidazol-2-yl)-N-(1-phenylethyl)pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-(1-phenylethyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.586468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4978092
• LogD (pH = 7.4): 2.4998872
• Log P: 2.499914
• 摩尔折射率: 95.8842 cm^3
• 极化性: 31.818384 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.15
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4