4-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl}pyridine

• ChemBase编号: 643249
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C1)c1ccncc1
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C13H16N4O2S/c1-9-13(10(2)16-15-9)20(18,19)17-7-12(8-17)11-3-5-14-6-4-11/h3-6,12H,7-8H2,1-2H3,(H,15,16)
• InChIKey: GDLUAXKYXYHGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-[1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)azetidin-3-yl]pyridine
• 别名: 4-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• Acid pKa: 10.983646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16889666
• LogD (pH = 7.4): -0.05622892
• Log P: -0.0543659
• 摩尔折射率: 76.6888 cm^3
• 极化性: 29.476507 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -0.79
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2