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

• ChemBase编号: 343799
• 分子式: C16H16FN3O
• 平均质量: 285.3161432
• 单一同位素质量: 285.12774037
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1cocc1)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)F)Cc1cocc1
• InChI: InChI=1S/C16H16FN3O/c1-20(9-12-6-7-21-11-12)10-14-8-18-19-16(14)13-2-4-15(17)5-3-13/h2-8,11H,9-10H2,1H3,(H,18,19)
• InChIKey: YYIWLHLFPFPEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(furan-3-ylmethyl)methylamine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(furan-3-ylmethyl)methylamine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.501381
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.85445076
• LogD (pH = 7.4): 2.610238
• Log P: 3.259323
• 摩尔折射率: 80.3947 cm^3
• 极化性: 31.231647 Å^3
• 极化表面积: 45.06 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: 1
• Log P: 3.0
• LOG S: -2.84
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5