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

• ChemBase编号: 690271
• 分子式: C22H20ClFN4O
• 平均质量: 410.8718032
• 单一同位素质量: 410.13096718
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1onc(c1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCc1noc(c1)CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H20ClFN4O/c1-2-17-11-19(29-27-17)13-25-12-15-14-28(18-9-7-16(24)8-10-18)26-22(15)20-5-3-4-6-21(20)23/h3-11,14,25H,2,12-13H2,1H3
• InChIKey: AOCPCQGOAQOFHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3602421
• LogD (pH = 7.4): 4.9416947
• Log P: 5.238161
• 摩尔折射率: 112.6036 cm^3
• 极化性: 44.2601 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.16
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 6