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

• ChemBase编号: 324576
• 分子式: C24H25F2N5
• 平均质量: 421.4856064
• 单一同位素质量: 421.20780227
• SMILES: n1(nc(c(c1C)CNC(c1c(n(nc1)c1cc(F)ccc1)C)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(c1cnn(c1C)c1cccc(c1)F)C)C
• InChI: InChI=1S/C24H25F2N5/c1-15(24-14-28-30(17(24)3)22-7-5-6-20(26)12-22)27-13-23-16(2)29-31(18(23)4)21-10-8-19(25)9-11-21/h5-12,14-15,27H,13H2,1-4H3
• InChIKey: AAWCTCZUFUOVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0697536
• LogD (pH = 7.4): 3.7990403
• Log P: 4.6601763
• 摩尔折射率: 120.3845 cm^3
• 极化性: 45.706337 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: 4.43
• LOG S: -7.16
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6