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

• ChemBase编号: 729890
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: n1(nc(c(c1)CN(CCN(C)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(CCN(C)C)C)c1ccccc1F
• InChI: InChI=1S/C22H27FN4O/c1-25(2)13-14-26(3)15-18-16-27(21-8-6-5-7-20(21)23)24-22(18)17-9-11-19(28-4)12-10-17/h5-12,16H,13-15H2,1-4H3
• InChIKey: RLUHADKIJIKOJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5873941
• LogD (pH = 7.4): 2.184492
• Log P: 4.037212
• 摩尔折射率: 112.4253 cm^3
• 极化性: 44.656887 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.76
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8