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

• ChemBase编号: 721328
• 分子式: C24H26FN5
• 平均质量: 403.4951432
• 单一同位素质量: 403.21722408
• SMILES: n1(nc(c(c1C)CNC(c1c(n(nc1)c1ccccc1)C)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(c1cnn(c1C)c1ccccc1)C)C
• InChI: InChI=1S/C24H26FN5/c1-16(24-15-27-29(18(24)3)21-8-6-5-7-9-21)26-14-23-17(2)28-30(19(23)4)22-12-10-20(25)11-13-22/h5-13,15-16,26H,14H2,1-4H3
• InChIKey: RIWSCOQHYKVEKA-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-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1-(5-methyl-1-phenyl-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): 1.9270082
• LogD (pH = 7.4): 3.65629
• Log P: 4.5174747
• 摩尔折射率: 120.1681 cm^3
• 极化性: 46.073658 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: 4.09
• LOG S: -6.79
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6