[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 819693
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1c(C)n[nH]c1C)C)c1ccccc1
• InChI: InChI=1S/C24H26FN5O/c1-16-22(17(2)27-26-16)15-29(3)13-18-14-30(19-8-6-5-7-9-19)28-24(18)21-11-10-20(31-4)12-23(21)25/h5-12,14H,13,15H2,1-4H3,(H,26,27)
• InChIKey: NTOAQWKTUCBGCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.982279
• LogD (pH = 7.4): 3.7369432
• Log P: 4.378156
• 摩尔折射率: 122.4474 cm^3
• 极化性: 47.50799 Å^3
• 极化表面积: 58.97 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: 5
• 质子供体: 1
• Log P: 4.37
• LOG S: -4.86
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6