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

• ChemBase编号: 490326
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCC(c1sccc1)OC)c1ccccc1
• Canonical SMILES: COC(c1cccs1)CNCc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C24H25N3O2S/c1-28-21-11-6-8-18(14-21)24-19(17-27(26-24)20-9-4-3-5-10-20)15-25-16-22(29-2)23-12-7-13-30-23/h3-14,17,22,25H,15-16H2,1-2H3
• InChIKey: ITNHGZQRRVEDQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1309843
• LogD (pH = 7.4): 3.6396544
• Log P: 5.1429634
• 摩尔折射率: 121.1113 cm^3
• 极化性: 48.736122 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.52
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7