4-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 793928
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1CCS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c24-26(25)12-10-22(11-13-26)14-17-15-23(18-4-2-1-3-5-18)21-19(17)16-6-8-20-9-7-16/h1-9,15H,10-14H2
• InChIKey: XDKYPVNLJPAYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4665995
• LogD (pH = 7.4): 1.4760987
• Log P: 1.4762212
• 摩尔折射率: 101.1715 cm^3
• 极化性: 41.64473 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.67
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4