2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 430834
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: N1(C(=O)Cc2c([nH]nc2C)C)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H17N3OS/c1-9-11(10(2)16-15-9)8-14(18)17-6-5-12(17)13-4-3-7-19-13/h3-4,7,12H,5-6,8H2,1-2H3,(H,15,16)
• InChIKey: MHUBHPLYXCUTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(thiophen-2-yl)azetidin-1-yl]ethanone
• 别名: 3,5-dimethyl-4-{2-oxo-2-[2-(2-thienyl)azetidin-1-yl]ethyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.11121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4689971
• LogD (pH = 7.4): 1.4720366
• Log P: 1.4720755
• 摩尔折射率: 76.4789 cm^3
• 极化性: 28.606857 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.65
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3