1-(1-methyl-1H-imidazol-2-yl)-2-[(6-phenylpyridazin-3-yl)amino]ethan-1-ol

• ChemBase编号: 459455
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(n(ccn1)C)C(CNc1nnc(c2ccccc2)cc1)O
• Canonical SMILES: OC(c1nccn1C)CNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-21-10-9-17-16(21)14(22)11-18-15-8-7-13(19-20-15)12-5-3-2-4-6-12/h2-10,14,22H,11H2,1H3,(H,18,20)
• InChIKey: PPOILJGAHXBOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazol-2-yl)-2-[(6-phenylpyridazin-3-yl)amino]ethan-1-ol
• IUPAC传统名: 1-(1-methylimidazol-2-yl)-2-[(6-phenylpyridazin-3-yl)amino]ethanol
• 别名: 1-(1-methyl-1H-imidazol-2-yl)-2-[(6-phenyl-3-pyridazinyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 13.195691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94138396
• LogD (pH = 7.4): 1.2930942
• Log P: 1.3008146
• 摩尔折射率: 86.8646 cm^3
• 极化性: 33.10236 Å^3
• 极化表面积: 75.86 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: 2
• Log P: 0.97
• LOG S: -2.19
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5