[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 441110
• 分子式: C26H28FN5O
• 平均质量: 445.5318232
• 单一同位素质量: 445.22778876
• SMILES: n1(nc(c(c1)CN(Cc1n[nH]c(c1)C1CC1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(Cc1n[nH]c(c1)C1CC1)C)c1ccccc1C
• InChI: InChI=1S/C26H28FN5O/c1-17-6-4-5-7-24(17)32-15-20(26(30-32)19-10-11-25(33-3)22(27)12-19)14-31(2)16-21-13-23(29-28-21)18-8-9-18/h4-7,10-13,15,18H,8-9,14,16H2,1-3H3,(H,28,29)
• InChIKey: CLFJMPWIHJVOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.789744
• LogD (pH = 7.4): 5.129631
• Log P: 5.2654486
• 摩尔折射率: 129.5683 cm^3
• 极化性: 50.459366 Å^3
• 极化表面积: 58.97 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: 4.94
• LOG S: -6.31
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7