2-{1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl}pyridine

• ChemBase编号: 741258
• 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(c1C)C)C)N1CC(C1)c1ncccc1
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C14H18N4O2S/c1-10-14(11(2)17(3)16-10)21(19,20)18-8-12(9-18)13-6-4-5-7-15-13/h4-7,12H,8-9H2,1-3H3
• InChIKey: JPWGRAOGDFJAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-[1-(trimethylpyrazol-4-ylsulfonyl)azetidin-3-yl]pyridine
• 别名: 2-{1-[(1,3,5-trimethyl-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): 0.35852116
• LogD (pH = 7.4): 0.39106557
• Log P: 0.39149776
• 摩尔折射率: 91.3747 cm^3
• 极化性: 31.232145 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 0.74
• LOG S: -0.77
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2