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

• ChemBase编号: 438226
• 分子式: C25H25FN4O
• 平均质量: 416.4906032
• 单一同位素质量: 416.20123966
• SMILES: n1(nc(c(c1)CNC(c1ccncc1)CC)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNC(c1ccncc1)CC)c1ccccc1F
• InChI: InChI=1S/C25H25FN4O/c1-3-23(18-12-14-27-15-13-18)28-16-20-17-30(24-7-5-4-6-22(24)26)29-25(20)19-8-10-21(31-2)11-9-19/h4-15,17,23,28H,3,16H2,1-2H3
• InChIKey: PSWDLDMZYRCOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• 别名: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyridinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0799363
• LogD (pH = 7.4): 3.6037862
• Log P: 5.0814176
• 摩尔折射率: 120.51 cm^3
• 极化性: 48.141193 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.21
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6