[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 435426
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(nc(c(c1)CNCc1c([nH]nc1C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCc1c(C)n[nH]c1C)c1ccccc1F
• InChI: InChI=1S/C23H24FN5O/c1-15-20(16(2)27-26-15)13-25-12-18-14-29(22-7-5-4-6-21(22)24)28-23(18)17-8-10-19(30-3)11-9-17/h4-11,14,25H,12-13H2,1-3H3,(H,26,27)
• InChIKey: ZKKLYHJJCWGQNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.049412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1832194
• LogD (pH = 7.4): 2.8542378
• Log P: 3.9951081
• 摩尔折射率: 117.1527 cm^3
• 极化性: 45.662914 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -5.03
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6