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

• ChemBase编号: 433631
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1c[nH]nc1c1ccc(cc1OC)OC)CC#C
• InChI: InChI=1S/C18H21N3O2/c1-5-9-21(10-6-2)13-14-12-19-20-18(14)16-8-7-15(22-3)11-17(16)23-4/h1,6-8,11-12H,2,9-10,13H2,3-4H3,(H,19,20)
• InChIKey: RISWQQZUAYOGMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.8041913
• LogD (pH = 7.4): 2.4803514
• Log P: 2.8958926
• 摩尔折射率: 92.7216 cm^3
• 极化性: 36.220093 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.310359
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.71
• LOG S: -2.39
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4