3-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)propan-1-ol

• ChemBase编号: 561854
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(C(C)C)CCCO
• Canonical SMILES: OCCCN(C(C)C)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H28FN3O/c1-17(2)26(13-4-14-28)15-20-16-27(22-11-5-18(3)6-12-22)25-23(20)19-7-9-21(24)10-8-19/h5-12,16-17,28H,4,13-15H2,1-3H3
• InChIKey: DFSKKMTUTXAYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)propan-1-ol
• IUPAC传统名: 3-({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(isopropyl)amino)propan-1-ol
• 别名: 3-[{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(isopropyl)amino]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.933341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5128297
• LogD (pH = 7.4): 2.951039
• Log P: 4.832901
• 摩尔折射率: 113.3093 cm^3
• 极化性: 44.835308 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.82
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8