3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-6-(2-methyl-1H-imidazol-1-yl)pyridazine

• ChemBase编号: 477205
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n1(c2c(c3nnc(n4c(ncc4)C)cc3)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1ccc(nn1)n1ccnc1C
• InChI: InChI=1S/C20H20N6/c1-13-5-6-17(19(11-13)26-15(3)12-14(2)24-26)18-7-8-20(23-22-18)25-10-9-21-16(25)4/h5-12H,1-4H3
• InChIKey: IUCLMRXTHBEOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-6-(2-methyl-1H-imidazol-1-yl)pyridazine
• IUPAC传统名: 3-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]-6-(2-methylimidazol-1-yl)pyridazine
• 别名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-6-(2-methyl-1H-imidazol-1-yl)pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.306067
• LogD (pH = 7.4): 3.1195776
• Log P: 3.2197373
• 摩尔折射率: 114.3753 cm^3
• 极化性: 40.08064 Å^3
• 极化表面积: 61.42 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: 2.87
• LOG S: -4.17
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3