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

• ChemBase编号: 748235
• 分子式: C23H24FN5
• 平均质量: 389.4685632
• 单一同位素质量: 389.20157401
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(Cc1n[nH]c(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C23H24FN5/c1-16-6-4-9-22(10-16)29-14-19(13-28(3)15-21-11-17(2)25-26-21)23(27-29)18-7-5-8-20(24)12-18/h4-12,14H,13,15H2,1-3H3,(H,25,26)
• InChIKey: IZFOGEMSIYHCLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5019004
• LogD (pH = 7.4): 4.8573227
• Log P: 4.9993505
• 摩尔折射率: 115.9117 cm^3
• 极化性: 45.010017 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.03
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6