[(3-methyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 453548
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1([nH]nc(c1)C)CN(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccc1C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H21N3/c1-4-9-19(12-16-10-14(3)17-18-16)11-15-8-6-5-7-13(15)2/h4-8,10H,1,9,11-12H2,2-3H3,(H,17,18)
• InChIKey: RXPRSMQOBAWFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(5-methyl-2H-pyrazol-3-yl)methyl][(2-methylphenyl)methyl]prop-2-en-1-ylamine
• 别名: N-(2-methylbenzyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 14.608653
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4587803
• LogD (pH = 7.4): 2.9936604
• Log P: 3.2393422
• 摩尔折射率: 81.5736 cm^3
• 极化性: 30.785307 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: 3.33
• LOG S: -2.9
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6