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

• ChemBase编号: 602768
• 分子式: C20H22FN3
• 平均质量: 323.4071832
• 单一同位素质量: 323.17977594
• SMILES: c1(c(c[nH]n1)CNCCc1cc(F)ccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Fc1cccc(c1)CCNCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H22FN3/c1-14-6-7-17(10-15(14)2)20-18(13-23-24-20)12-22-9-8-16-4-3-5-19(21)11-16/h3-7,10-11,13,22H,8-9,12H2,1-2H3,(H,23,24)
• InChIKey: WYNCFPUAGAGRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-(3-fluorophenyl)ethyl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[2-(3-fluorophenyl)ethyl]amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-fluorophenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.510472
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8603717
• LogD (pH = 7.4): 2.8438995
• Log P: 5.051533
• 摩尔折射率: 97.424 cm^3
• 极化性: 37.858406 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.59
• LOG S: -4.31
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6