5-[6-(thiomorpholin-4-yl)pyridazin-3-yl]isoquinoline

• ChemBase编号: 676271
• 分子式: C17H16N4S
• 平均质量: 308.40074
• 单一同位素质量: 308.10956753
• SMILES: n1nc(c2c3c(cncc3)ccc2)ccc1N1CCSCC1
• Canonical SMILES: S1CCN(CC1)c1ccc(nn1)c1cccc2c1ccnc2
• InChI: InChI=1S/C17H16N4S/c1-2-13-12-18-7-6-14(13)15(3-1)16-4-5-17(20-19-16)21-8-10-22-11-9-21/h1-7,12H,8-11H2
• InChIKey: SHAFFUWZNJEAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-(thiomorpholin-4-yl)pyridazin-3-yl]isoquinoline
• IUPAC传统名: 5-[6-(thiomorpholin-4-yl)pyridazin-3-yl]isoquinoline
• 别名: 5-(6-thiomorpholin-4-ylpyridazin-3-yl)isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5750911
• LogD (pH = 7.4): 2.6433914
• Log P: 2.6443436
• 摩尔折射率: 92.9241 cm^3
• 极化性: 37.02697 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.83
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2