ethyl({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 425771
• 分子式: C25H25FN4O
• 平均质量: 416.4906032
• 单一同位素质量: 416.20123966
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C25H25FN4O/c1-3-29(16-19-11-13-27-14-12-19)17-20-18-30(21-7-5-4-6-8-21)28-25(20)23-10-9-22(31-2)15-24(23)26/h4-15,18H,3,16-17H2,1-2H3
• InChIKey: YRLWYYQABPAYQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1280894
• LogD (pH = 7.4): 3.8980758
• Log P: 4.882176
• 摩尔折射率: 121.6105 cm^3
• 极化性: 48.142376 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 4.86
• LOG S: -3.96
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6