2-methyl-2-{4-[6-(thiomorpholin-4-yl)pyridazin-3-yl]phenyl}propanenitrile

• ChemBase编号: 756847
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: n1nc(c2ccc(C(C#N)(C)C)cc2)ccc1N1CCSCC1
• Canonical SMILES: N#CC(c1ccc(cc1)c1ccc(nn1)N1CCSCC1)(C)C
• InChI: InChI=1S/C18H20N4S/c1-18(2,13-19)15-5-3-14(4-6-15)16-7-8-17(21-20-16)22-9-11-23-12-10-22/h3-8H,9-12H2,1-2H3
• InChIKey: JSLXHDYBZOSBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-[6-(thiomorpholin-4-yl)pyridazin-3-yl]phenyl}propanenitrile
• IUPAC传统名: 2-methyl-2-{4-[6-(thiomorpholin-4-yl)pyridazin-3-yl]phenyl}propanenitrile
• 别名: 2-methyl-2-[4-(6-thiomorpholin-4-ylpyridazin-3-yl)phenyl]propanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6617148
• LogD (pH = 7.4): 3.667167
• Log P: 3.667237
• 摩尔折射率: 97.9932 cm^3
• 极化性: 37.55785 Å^3
• 极化表面积: 52.81 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: 1.81
• LOG S: -3.38
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3