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

• ChemBase编号: 780794
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1c([nH]nc1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccccc1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN5/c1-27(13-17-11-23-25-20(17)15-5-3-2-4-6-15)14-18-12-24-26-21(18)16-7-9-19(22)10-8-16/h2-12H,13-14H2,1H3,(H,23,25)(H,24,26)
• InChIKey: WYLNPVGXXURRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(5-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-phenyl-2H-pyrazol-4-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.487067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.288037
• LogD (pH = 7.4): 3.0606484
• Log P: 3.9904878
• 摩尔折射率: 106.5824 cm^3
• 极化性: 42.167034 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.01
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6