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

• ChemBase编号: 744191
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C22H21FN4O/c1-26(15-18-12-21(28-25-18)16-8-4-3-5-9-16)13-17-14-27(2)24-22(17)19-10-6-7-11-20(19)23/h3-12,14H,13,15H2,1-2H3
• InChIKey: OWZOHESHBFZIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5896595
• LogD (pH = 7.4): 4.057482
• Log P: 4.255997
• 摩尔折射率: 119.0308 cm^3
• 极化性: 43.103573 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.62
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6