1-(3-{[3-(thiomorpholine-4-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one

• ChemBase编号: 643255
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N1CCSCC1
• InChI: InChI=1S/C17H19N3O3S/c1-12(21)13-3-2-4-15(9-13)23-11-14-10-16(19-18-14)17(22)20-5-7-24-8-6-20/h2-4,9-10H,5-8,11H2,1H3,(H,18,19)
• InChIKey: GQEHLAQCKBCRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(thiomorpholine-4-carbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[5-(thiomorpholine-4-carbonyl)-2H-pyrazol-3-yl]methoxy}phenyl)ethanone
• 别名: 1-(3-{[3-(4-thiomorpholinylcarbonyl)-1H-pyrazol-5-yl]methoxy}phenyl)ethanone

理论计算性质

JChem

• 摩尔折射率: 94.9614 cm^3
• 极化性: 35.548664 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.082402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3668694
• LogD (pH = 7.4): 1.3660024
• Log P: 1.3668818

Provided by Chembridge

• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.18