[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 580131
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(c(c1)CN(CCc1c(C)n[nH]c1C)C)c1cccc(c1)F
• InChI: InChI=1S/C25H28FN5O/c1-17-24(18(2)28-27-17)12-13-30(3)15-20-16-31(22-8-10-23(32-4)11-9-22)29-25(20)19-6-5-7-21(26)14-19/h5-11,14,16H,12-13,15H2,1-4H3,(H,27,28)
• InChIKey: DOFSHEAEWYKQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4366629
• LogD (pH = 7.4): 3.0029857
• Log P: 4.666817
• 摩尔折射率: 127.2024 cm^3
• 极化性: 49.269722 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.87
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7