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

• ChemBase编号: 500466
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1c(n(nc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCc1cnn(c1C)C
• InChI: InChI=1S/C23H24FN5O/c1-16-18(14-26-28(16)2)12-25-13-19-15-29(21-7-9-22(30-3)10-8-21)27-23(19)17-5-4-6-20(24)11-17/h4-11,14-15,25H,12-13H2,1-3H3
• InChIKey: WLENYWLWNAQXKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.210164
• LogD (pH = 7.4): 2.8950696
• Log P: 3.9874141
• 摩尔折射率: 127.7772 cm^3
• 极化性: 45.656776 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.53
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6