{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 548511
• 分子式: C16H16FN3
• 平均质量: 269.3167432
• 单一同位素质量: 269.13282575
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1c[nH]nc1c1ccc(cc1)F)CC#C
• InChI: InChI=1S/C16H16FN3/c1-3-9-20(10-4-2)12-14-11-18-19-16(14)13-5-7-15(17)8-6-13/h1,4-8,11H,2,9-10,12H2,(H,18,19)
• InChIKey: RETUDXHCYCKMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-prop-2-yn-1-ylprop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 14.500955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.257082
• LogD (pH = 7.4): 2.9350708
• Log P: 3.3539371
• 摩尔折射率: 80.0116 cm^3
• 极化性: 30.822018 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.09
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7