{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl})amine

• ChemBase编号: 721200
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN4O/c1-12(2)7-16-8-17(24-23-16)11-20-9-14-10-21-22-18(14)13-3-5-15(19)6-4-13/h3-6,8,10,12,20H,7,9,11H2,1-2H3,(H,21,22)
• InChIKey: WIGHAFHNBGCHCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503489
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6732014
• LogD (pH = 7.4): 3.2700083
• Log P: 3.5840697
• 摩尔折射率: 92.2741 cm^3
• 极化性: 35.794926 Å^3
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.69
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 7