1-[2-(thiophen-2-yl)azetidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 833208
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C15H19N3OS/c1-10-11(2)16-18(12(10)3)9-15(19)17-7-6-13(17)14-5-4-8-20-14/h4-5,8,13H,6-7,9H2,1-3H3
• InChIKey: VZWFLRLCQQBVCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.94716
• LogD (pH = 7.4): 1.9493796
• Log P: 1.9494079
• 摩尔折射率: 91.5131 cm^3
• 极化性: 30.368818 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.47
• LOG S: -3.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3