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

• ChemBase编号: 712469
• 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(Cc1cnccc1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNC(Cc1cccnc1)C)c1ccccc1F
• InChI: InChI=1S/C25H25FN4O/c1-18(14-19-6-5-13-27-15-19)28-16-21-17-30(24-8-4-3-7-23(24)26)29-25(21)20-9-11-22(31-2)12-10-20/h3-13,15,17-18,28H,14,16H2,1-2H3
• InChIKey: CBHWWOPLWWTLCJ-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-3-yl)propan-2-yl]amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}[1-(pyridin-3-yl)propan-2-yl]amine
• 别名: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-pyridinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6542776
• LogD (pH = 7.4): 2.664122
• Log P: 4.8475566
• 摩尔折射率: 120.741 cm^3
• 极化性: 48.065693 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.22
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7