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

• ChemBase编号: 849483
• 分子式: C15H16FN5
• 平均质量: 285.3194432
• 单一同位素质量: 285.13897376
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1[nH]ncc1)C
• Canonical SMILES: CN(Cc1ccn[nH]1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN5/c1-21(10-14-6-7-17-19-14)9-12-8-18-20-15(12)11-2-4-13(16)5-3-11/h2-8H,9-10H2,1H3,(H,17,19)(H,18,20)
• InChIKey: AOELHLHLNOAKIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.984908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44572416
• LogD (pH = 7.4): 2.0409205
• Log P: 2.3432624
• 摩尔折射率: 81.4462 cm^3
• 极化性: 31.176786 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -1.92
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5