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

• ChemBase编号: 824315
• 分子式: C20H22FN3
• 平均质量: 323.4071832
• 单一同位素质量: 323.17977594
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC(c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(NCc1c[nH]nc1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H22FN3/c1-13-4-5-17(10-14(13)2)20-18(12-23-24-20)11-22-15(3)16-6-8-19(21)9-7-16/h4-10,12,15,22H,11H2,1-3H3,(H,23,24)
• InChIKey: JHINFPMOUWSQRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510275
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1762707
• LogD (pH = 7.4): 3.6963024
• Log P: 5.179447
• 摩尔折射率: 97.0878 cm^3
• 极化性: 37.93441 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.96
• LOG S: -4.47
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5