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

• ChemBase编号: 524951
• 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(Cc1nocc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)Cc1ccon1
• InChI: InChI=1S/C21H18ClFN4O/c1-26(14-17-10-11-28-25-17)12-15-13-27(18-8-6-16(23)7-9-18)24-21(15)19-4-2-3-5-20(19)22/h2-11,13H,12,14H2,1H3
• InChIKey: LTTHKQABSFMUSS-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-3-ylmethyl)amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7411635
• LogD (pH = 7.4): 4.874385
• Log P: 4.9507737
• 摩尔折射率: 108.2802 cm^3
• 极化性: 42.498756 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: -4.72
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6