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

• ChemBase编号: 581878
• 分子式: C21H18ClFN4O
• 平均质量: 396.8452232
• 单一同位素质量: 396.11531712
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(Cc1oncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)Cc1ccno1
• InChI: InChI=1S/C21H18ClFN4O/c1-26(14-18-10-11-24-28-18)12-15-13-27(17-8-6-16(23)7-9-17)25-21(15)19-4-2-3-5-20(19)22/h2-11,13H,12,14H2,1H3
• InChIKey: AUFFMHALIGGKNQ-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}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.879437
• LogD (pH = 7.4): 4.480468
• Log P: 4.789303
• 摩尔折射率: 108.6799 cm^3
• 极化性: 42.498745 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: 4.38
• LOG S: -4.77
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6