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

• ChemBase编号: 641263
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21F2N3O/c22-18-5-1-15(2-6-18)20-16(12-25-26-20)11-24-13-21(9-10-27-14-21)17-3-7-19(23)8-4-17/h1-8,12,24H,9-11,13-14H2,(H,25,26)
• InChIKey: BQLSEIMXRMOBMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60792726
• LogD (pH = 7.4): 1.59075
• Log P: 3.7991886
• 摩尔折射率: 101.222 cm^3
• 极化性: 39.430763 Å^3
• 极化表面积: 49.94 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: 3.12
• LOG S: -3.55
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6