{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 387982
• 分子式: C21H19F2N5
• 平均质量: 379.4058664
• 单一同位素质量: 379.16085207
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1F)F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H19F2N5/c1-27(13-15-3-6-18(7-4-15)28-10-2-9-25-28)14-16-12-24-26-21(16)19-8-5-17(22)11-20(19)23/h2-12H,13-14H2,1H3,(H,24,26)
• InChIKey: XNQFELLGNUDNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.180391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.374664
• LogD (pH = 7.4): 3.099836
• Log P: 4.3475976
• 摩尔折射率: 106.4594 cm^3
• 极化性: 41.101437 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.58
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6