4-[7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 343617
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: S1(=O)(=O)CCN(C(=O)c2c3c(nc(c4cn(nc4)C)c2)c(c(cc3)C)C)CC1
• Canonical SMILES: Cn1ncc(c1)c1cc(C(=O)N2CCS(=O)(=O)CC2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4O3S/c1-13-4-5-16-17(20(25)24-6-8-28(26,27)9-7-24)10-18(22-19(16)14(13)2)15-11-21-23(3)12-15/h4-5,10-12H,6-9H2,1-3H3
• InChIKey: CVEUOXCWDRMQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5769105
• LogD (pH = 7.4): 1.5770267
• Log P: 1.5770283
• 摩尔折射率: 118.2029 cm^3
• 极化性: 43.63849 Å^3
• 极化表面积: 85.16 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: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.33
• 极化表面积: 85.16 Å^2
• 可自由旋转的化学键: 2