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

• ChemBase编号: 469776
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20FN5/c1-3-23(11-13-8-20-22(2)10-13)12-15-9-19-21-17(15)14-4-6-16(18)7-5-14/h4-10H,3,11-12H2,1-2H3,(H,19,21)
• InChIKey: UFAFCCFATHLNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-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): 0.3577706
• LogD (pH = 7.4): 2.1290033
• Log P: 2.9037454
• 摩尔折射率: 101.5333 cm^3
• 极化性: 34.779957 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.59
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6