{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methoxy-2-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 336246
• 分子式: C17H18FN3OS
• 平均质量: 331.4077232
• 单一同位素质量: 331.11546143
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3OS/c1-22-15(16-3-2-8-23-16)11-19-9-13-10-20-21-17(13)12-4-6-14(18)7-5-12/h2-8,10,15,19H,9,11H2,1H3,(H,20,21)
• InChIKey: MKEVGKCJVGAWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methoxy-2-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-methoxy-2-(thiophen-2-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-2-(2-thienyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.503587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63580704
• LogD (pH = 7.4): 2.1254914
• Log P: 3.6617024
• 摩尔折射率: 90.1902 cm^3
• 极化性: 35.554295 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.19
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 7