{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 555548
• 分子式: C23H22FN3OS
• 平均质量: 407.5036832
• 单一同位素质量: 407.14676156
• SMILES: n1c(c(cn1c1ccccc1)CNC(c1sccc1)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNC(c1cccs1)C)c1ccccc1
• InChI: InChI=1S/C23H22FN3OS/c1-16(22-9-6-12-29-22)25-14-17-15-27(18-7-4-3-5-8-18)26-23(17)20-11-10-19(28-2)13-21(20)24/h3-13,15-16,25H,14H2,1-2H3
• InChIKey: ADRMXSCFYITHSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8161268
• LogD (pH = 7.4): 4.4526014
• Log P: 5.689449
• 摩尔折射率: 115.0328 cm^3
• 极化性: 45.82746 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.73
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6