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

• ChemBase编号: 537667
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCc1c[nH]nc1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(CCc1c[nH]nc1)C)c1ccccc1
• InChI: InChI=1S/C23H24FN5O/c1-28(11-10-17-13-25-26-14-17)15-18-16-29(19-6-4-3-5-7-19)27-23(18)21-9-8-20(30-2)12-22(21)24/h3-9,12-14,16H,10-11,15H2,1-2H3,(H,25,26)
• InChIKey: PWMRMMYSIUVGMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.517558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.113893
• LogD (pH = 7.4): 2.686757
• Log P: 4.3358855
• 摩尔折射率: 117.4612 cm^3
• 极化性: 45.74942 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.92
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7