3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-methoxypyridazine

• ChemBase编号: 432565
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: n1(nc(cc1C)C)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C16H16N4O/c1-11-9-12(2)20(19-11)14-6-4-5-13(10-14)15-7-8-16(21-3)18-17-15/h4-10H,1-3H3
• InChIKey: QYQHXFCQIBCCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-methoxypyridazine
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-6-methoxypyridazine
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-methoxypyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6610928
• LogD (pH = 7.4): 2.6623988
• Log P: 2.6624155
• 摩尔折射率: 83.4082 cm^3
• 极化性: 32.648293 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.56
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3