[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 829778
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24FN5/c1-13-18(14(2)23-22-13)5-4-10-25(3)12-16-11-21-24-19(16)15-6-8-17(20)9-7-15/h6-9,11H,4-5,10,12H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: HMFLDEHGKAZJNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.11
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.16260637
• LogD (pH = 7.4): 1.600142
• Log P: 3.4874227
• 摩尔折射率: 100.6659 cm^3
• 极化性: 38.311985 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.49618
• 质子受体: 3