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

• ChemBase编号: 586544
• 分子式: C24H25F2N5
• 平均质量: 421.4856064
• 单一同位素质量: 421.20780227
• SMILES: n1(nc(cc1C)C)c1c(CNC(c2c(n(nc2)c2cc(F)ccc2)C)C)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C)n1nc(cc1C)C
• InChI: InChI=1S/C24H25F2N5/c1-15-10-16(2)30(29-15)24-9-8-21(26)11-19(24)13-27-17(3)23-14-28-31(18(23)4)22-7-5-6-20(25)12-22/h5-12,14,17,27H,13H2,1-4H3
• InChIKey: VALJGBKVJNNNIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-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): 1.8992009
• LogD (pH = 7.4): 3.5916655
• Log P: 4.6601763
• 摩尔折射率: 120.3845 cm^3
• 极化性: 45.70683 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: 4.53
• LOG S: -6.09
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6