{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 440863
• 分子式: C24H25F2N5
• 平均质量: 421.4856064
• 单一同位素质量: 421.20780227
• SMILES: n1(nc(c(c1)CNCCc1c([nH]nc1C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H25F2N5/c1-15-6-4-5-7-20(15)24-18(13-27-11-10-21-16(2)28-29-17(21)3)14-31(30-24)23-9-8-19(25)12-22(23)26/h4-9,12,14,27H,10-11,13H2,1-3H3,(H,28,29)
• InChIKey: LTQWREFEBVPLDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9171398
• LogD (pH = 7.4): 2.981519
• Log P: 5.0975637
• 摩尔折射率: 120.7021 cm^3
• 极化性: 46.316277 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.52
• LOG S: -6.71
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7