[(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(3-ethenylphenyl)methyl]methylamine

• ChemBase编号: 386782
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1(c(n(nc1)C)C)CN(Cc1cc(C=C)ccc1)C
• Canonical SMILES: C=Cc1cccc(c1)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C16H21N3/c1-5-14-7-6-8-15(9-14)11-18(3)12-16-10-17-19(4)13(16)2/h5-10H,1,11-12H2,2-4H3
• InChIKey: WMKVBCBQRMQIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(3-ethenylphenyl)methyl]methylamine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl][(3-ethenylphenyl)methyl]methylamine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(3-vinylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5799296
• LogD (pH = 7.4): 2.3384545
• Log P: 3.0032392
• 摩尔折射率: 92.9527 cm^3
• 极化性: 30.856657 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.4
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5