8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(thiomorpholine-4-carbonyl)quinoline

• ChemBase编号: 677632
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(C(=O)N2CCSCC2)c2c(nc(c3cn(nc3)C)c1)c(ccc2)C
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCSCC2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H20N4OS/c1-13-4-3-5-15-16(19(24)23-6-8-25-9-7-23)10-17(21-18(13)15)14-11-20-22(2)12-14/h3-5,10-12H,6-9H2,1-2H3
• InChIKey: LJHHEOJSPAXLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(thiomorpholine-4-carbonyl)quinoline
• IUPAC传统名: 8-methyl-2-(1-methylpyrazol-4-yl)-4-(thiomorpholine-4-carbonyl)quinoline
• 别名: 8-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-(thiomorpholin-4-ylcarbonyl)quinoline

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.764338
• LogD (pH = 7.4): 2.7644079
• Log P: 2.7644088
• 摩尔折射率: 112.92 cm^3
• 极化性: 40.7996 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2