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

• ChemBase编号: 656965
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C23H24FN5O/c1-16-11-20(26-25-16)15-28(2)13-18-14-29(21-7-9-22(30-3)10-8-21)27-23(18)17-5-4-6-19(24)12-17/h4-12,14H,13,15H2,1-3H3,(H,25,26)
• InChIKey: WHVSWOJDCWKZDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 4.3282576
• 摩尔折射率: 117.3337 cm^3
• 极化性: 45.73965 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.485285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8308027
• LogD (pH = 7.4): 4.1862283

Provided by Chembridge

• Log P: 4.37
• LOG S: -5.32
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1