{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 499226
• 分子式: C18H21F2N5
• 平均质量: 345.3896464
• 单一同位素质量: 345.17650214
• SMILES: n1(c(c(cn1)C(NCc1c(n(nc1)C)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cnn(c1C)C)C
• InChI: InChI=1S/C18H21F2N5/c1-11(21-8-14-9-22-24(4)12(14)2)16-10-23-25(13(16)3)18-6-5-15(19)7-17(18)20/h5-7,9-11,21H,8H2,1-4H3
• InChIKey: AOLIWTUXHOISAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(1,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29605007
• LogD (pH = 7.4): 2.0267193
• Log P: 2.870848
• 摩尔折射率: 106.3347 cm^3
• 极化性: 35.472504 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.24
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5