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

• ChemBase编号: 337264
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: c1(n(nc(c1)C)C)CN(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cc(nn1C)C)Cc1ccccc1C
• InChI: InChI=1S/C17H23N3/c1-5-10-20(12-16-9-7-6-8-14(16)2)13-17-11-15(3)18-19(17)4/h5-9,11H,1,10,12-13H2,2-4H3
• InChIKey: AVEBJZALJIPWJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5503305
• LogD (pH = 7.4): 3.1026185
• Log P: 3.3630183
• 摩尔折射率: 96.7896 cm^3
• 极化性: 32.54781 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.35
• LOG S: -3.02
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6