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

• ChemBase编号: 743458
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(nc(c(c1)CNCc1c(nn(c1)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCc1cn(nc1C)C)c1ccccc1F
• InChI: InChI=1S/C23H24FN5O/c1-16-18(14-28(2)26-16)12-25-13-19-15-29(22-7-5-4-6-21(22)24)27-23(19)17-8-10-20(30-3)11-9-17/h4-11,14-15,25H,12-13H2,1-3H3
• InChIKey: KVXCETUOFABOSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-fluorophenyl)-3-(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): 1.1582842
• LogD (pH = 7.4): 2.849465
• Log P: 3.9192228
• 摩尔折射率: 127.219 cm^3
• 极化性: 45.660927 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: 3.16
• LOG S: -5.77
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6