2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 383966
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C(=O)(CC1N(Cc2cc(n3nccc3)ccc2)CCOC1)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N4O2S/c25-20(22-8-11-27-12-9-22)14-19-16-26-10-7-23(19)15-17-3-1-4-18(13-17)24-6-2-5-21-24/h1-6,13,19H,7-12,14-16H2
• InChIKey: AZPQXVWNAIOUBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[3-(pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)-1-(thiomorpholin-4-yl)ethanone
• 别名: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-[3-(1H-pyrazol-1-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11895376
• LogD (pH = 7.4): 1.3556063
• Log P: 1.558292
• 摩尔折射率: 109.4668 cm^3
• 极化性: 42.68955 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.02
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5