3-(3,5-dimethoxyphenyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 492368
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c2nnc(c3cc(cc(c3)OC)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1cc(OC)cc(c1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C16H16N4O2/c1-20-7-6-17-16(20)15-5-4-14(18-19-15)11-8-12(21-2)10-13(9-11)22-3/h4-10H,1-3H3
• InChIKey: ZMMUAFQNIMVVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethoxyphenyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-(3,5-dimethoxyphenyl)-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-(3,5-dimethoxyphenyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.66
• LOG S: -1.93
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.008089
• LogD (pH = 7.4): 2.0093472
• Log P: 2.0093632
• 摩尔折射率: 94.0361 cm^3
• 极化性: 33.39383 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0