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

• ChemBase编号: 421100
• 分子式: C24H25F2N5
• 平均质量: 421.4856064
• 单一同位素质量: 421.20780227
• SMILES: n1(nc(c(c1)CNCCn1nc(cc1C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCn1nc(cc1C)C
• InChI: InChI=1S/C24H25F2N5/c1-16-6-4-5-7-21(16)24-19(14-27-10-11-30-18(3)12-17(2)28-30)15-31(29-24)23-9-8-20(25)13-22(23)26/h4-9,12-13,15,27H,10-11,14H2,1-3H3
• InChIKey: UOTIYDYZFOCXGL-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-1-yl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0010364
• LogD (pH = 7.4): 3.518037
• Log P: 5.0098267
• 摩尔折射率: 130.6395 cm^3
• 极化性: 46.314262 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -7.04
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7