ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 759235
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H22FN5/c1-3-23(11-14-9-21-24(4-2)12-14)13-16-10-20-22-18(16)15-5-7-17(19)8-6-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,20,22)
• InChIKey: KAORNDJMDNXXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl[(1-ethylpyrazol-4-yl)methyl]{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.501272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71758324
• LogD (pH = 7.4): 2.4886217
• Log P: 3.2605534
• 摩尔折射率: 106.2819 cm^3
• 极化性: 36.622883 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.14
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7