4-[6,8-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 389522
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: S1(=O)(=O)CCN(C(=O)c2c3c(nc(c4c[nH]nc4)c2)c(cc(c3)C)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cn[nH]c1)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H20N4O3S/c1-12-7-13(2)18-15(8-12)16(9-17(22-18)14-10-20-21-11-14)19(24)23-3-5-27(25,26)6-4-23/h7-11H,3-6H2,1-2H3,(H,20,21)
• InChIKey: MGYDRPQSFGBSBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.492545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4532554
• LogD (pH = 7.4): 1.4533474
• Log P: 1.4533522
• 摩尔折射率: 102.9869 cm^3
• 极化性: 41.877014 Å^3
• 极化表面积: 96.02 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: 1
• Log P: 1.46
• LOG S: -3.25
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2