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

• ChemBase编号: 760286
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(n(nc(c1)C)C)CN(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cc(nn1C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H23N3O/c1-5-9-20(13-16-10-14(2)18-19(16)3)12-15-7-6-8-17(11-15)21-4/h5-8,10-11H,1,9,12-13H2,2-4H3
• InChIKey: LVTXCAGCHZMYOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1968611
• LogD (pH = 7.4): 2.5506272
• Log P: 2.6919255
• 摩尔折射率: 98.2116 cm^3
• 极化性: 33.271484 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.68
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7