3-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl}pyridine

• ChemBase编号: 771326
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1CC(C1)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1CC(C1)c1cccnc1)C
• InChI: InChI=1S/C14H18N4O2S/c1-3-17-10-14(11(2)16-17)21(19,20)18-8-13(9-18)12-5-4-6-15-7-12/h4-7,10,13H,3,8-9H2,1-2H3
• InChIKey: LDWWCQFPOMCZQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14197508
• LogD (pH = 7.4): 0.22535348
• Log P: 0.2265568
• 摩尔折射率: 91.5037 cm^3
• 极化性: 31.306787 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -0.83
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3