3-{1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 509044
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1nn(c(c1)c1cccs1)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C17H16N4OS/c1-20-15(16-5-3-7-23-16)8-14(19-20)17(22)21-10-13(11-21)12-4-2-6-18-9-12/h2-9,13H,10-11H2,1H3
• InChIKey: WENVDJBJZVJFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]azetidin-3-yl}pyridine
• 别名: 3-(1-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6285902
• LogD (pH = 7.4): 1.712009
• Log P: 1.7132131
• 摩尔折射率: 100.6157 cm^3
• 极化性: 34.832413 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: -0.04
• LOG S: -1.54
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3