3-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

• ChemBase编号: 418838
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(c2nnc(c3c(n4nccc4)cc(cc3)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc(c(c1)n1cccn1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C18H16N6O/c1-23-11-9-19-18(23)16-7-6-15(21-22-16)14-5-4-13(25-2)12-17(14)24-10-3-8-20-24/h3-12H,1-2H3
• InChIKey: VKMAIQOFWHABHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine
• IUPAC传统名: 3-[4-methoxy-2-(pyrazol-1-yl)phenyl]-6-(1-methylimidazol-2-yl)pyridazine
• 别名: 3-[4-methoxy-2-(1H-pyrazol-1-yl)phenyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2515302
• LogD (pH = 7.4): 2.2528362
• Log P: 2.252853
• 摩尔折射率: 105.9346 cm^3
• 极化性: 37.97268 Å^3
• 极化表面积: 70.65 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: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.36
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4