6,6-dimethyl-5-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)thiomorpholine-3-carboxamide

• ChemBase编号: 393779
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(C1NC(=O)C(SC1)(C)C)N(Cc1n[nH]c(c1)c1ccccc1)C(C)C
• Canonical SMILES: CC(N(C(=O)C1CSC(C(=O)N1)(C)C)Cc1cc([nH]n1)c1ccccc1)C
• InChI: InChI=1S/C20H26N4O2S/c1-13(2)24(18(25)17-12-27-20(3,4)19(26)21-17)11-15-10-16(23-22-15)14-8-6-5-7-9-14/h5-10,13,17H,11-12H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: RIJVJZLKQBEXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-5-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-N-(propan-2-yl)thiomorpholine-3-carboxamide
• IUPAC传统名: N-isopropyl-6,6-dimethyl-5-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]thiomorpholine-3-carboxamide
• 别名: N-isopropyl-6,6-dimethyl-5-oxo-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]thiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.972833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1583202
• LogD (pH = 7.4): 2.1582632
• Log P: 2.1583698
• 摩尔折射率: 108.6886 cm^3
• 极化性: 43.085228 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.32
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5