{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(2-hydroxy-3-methoxypropyl)amine

• ChemBase编号: 750915
• 分子式: C20H21ClFN3O2
• 平均质量: 389.8510432
• 单一同位素质量: 389.13063283
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCC(O)COC)c1c(Cl)cccc1
• Canonical SMILES: COCC(CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)O
• InChI: InChI=1S/C20H21ClFN3O2/c1-27-13-17(26)11-23-10-14-12-25(16-8-6-15(22)7-9-16)24-20(14)18-4-2-3-5-19(18)21/h2-9,12,17,23,26H,10-11,13H2,1H3
• InChIKey: ZTHXDPJVPVMKGO-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}(2-hydroxy-3-methoxypropyl)amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}(2-hydroxy-3-methoxypropyl)amine
• 别名: 1-({[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-methoxy-2-propanol

理论计算性质

JChem

• Acid pKa: 14.1073675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66954273
• LogD (pH = 7.4): 2.12125
• Log P: 3.719925
• 摩尔折射率: 104.4591 cm^3
• 极化性: 41.920216 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.46
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7