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

• ChemBase编号: 730502
• 分子式: C24H25F2N5
• 平均质量: 421.4856064
• 单一同位素质量: 421.20780227
• SMILES: n1(c(c(cn1)C(NCc1cc(n2nc(cc2C)C)ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cccc(c1)n1nc(cc1C)C)C
• InChI: InChI=1S/C24H25F2N5/c1-15-10-16(2)30(29-15)21-7-5-6-19(11-21)13-27-17(3)22-14-28-31(18(22)4)24-9-8-20(25)12-23(24)26/h5-12,14,17,27H,13H2,1-4H3
• InChIKey: OARCOCZWKMLVJA-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}({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7075777
• LogD (pH = 7.4): 3.284822
• Log P: 4.6601763
• 摩尔折射率: 120.3845 cm^3
• 极化性: 45.71065 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.39
• LOG S: -7.43
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6