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

• ChemBase编号: 339745
• 分子式: C20H19N3
• 平均质量: 301.38496
• 单一同位素质量: 301.15789762
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(CC#C)CC=C
• Canonical SMILES: C=CCN(Cc1c[nH]nc1c1cccc2c1cccc2)CC#C
• InChI: InChI=1S/C20H19N3/c1-3-12-23(13-4-2)15-17-14-21-22-20(17)19-11-7-9-16-8-5-6-10-18(16)19/h1,4-11,14H,2,12-13,15H2,(H,21,22)
• InChIKey: ZYWJWFUXFLMRJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.39415
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1054573
• LogD (pH = 7.4): 3.7828774
• Log P: 4.2007117
• 摩尔折射率: 96.2454 cm^3
• 极化性: 38.8966 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: 4.42
• LOG S: -2.91
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 7