3-(2-methoxyphenyl)-6-(4-methylthiophen-3-yl)pyridazine

• ChemBase编号: 690324
• 分子式: C16H14N2OS
• 平均质量: 282.36016
• 单一同位素质量: 282.08268408
• SMILES: c1(c(csc1)C)c1nnc(c2c(OC)cccc2)cc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)c1cscc1C
• InChI: InChI=1S/C16H14N2OS/c1-11-9-20-10-13(11)15-8-7-14(17-18-15)12-5-3-4-6-16(12)19-2/h3-10H,1-2H3
• InChIKey: OOWSLHCZLVRKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-6-(4-methylthiophen-3-yl)pyridazine
• IUPAC传统名: 3-(2-methoxyphenyl)-6-(4-methylthiophen-3-yl)pyridazine
• 别名: 3-(2-methoxyphenyl)-6-(4-methyl-3-thienyl)pyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9781315
• LogD (pH = 7.4): 3.9781468
• Log P: 3.9781468
• 摩尔折射率: 81.903 cm^3
• 极化性: 33.445316 Å^3
• 极化表面积: 35.01 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.61
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 3