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

• ChemBase编号: 342726
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: n1(C2CN(C2)Cc2cc(sc2)C(=O)C)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H19N3OS/c1-10-4-11(2)18(16-10)14-7-17(8-14)6-13-5-15(12(3)19)20-9-13/h4-5,9,14H,6-8H2,1-3H3
• InChIKey: ZSNLLRKYILPCIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5418179
• LogD (pH = 7.4): 1.8287197
• Log P: 1.8339261
• 摩尔折射率: 92.3282 cm^3
• 极化性: 30.744139 Å^3
• 极化表面积: 38.13 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4