[2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 587931
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(nn(c1)CC=C)C)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(c1ccccn1)N(Cc1cn(nc1C)CC=C)C
• InChI: InChI=1S/C17H24N4O/c1-5-10-21-12-15(14(2)19-21)11-20(3)17(13-22-4)16-8-6-7-9-18-16/h5-9,12,17H,1,10-11,13H2,2-4H3
• InChIKey: BMGFYPBJJOWPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl){[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amine
• 别名: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0252656
• LogD (pH = 7.4): 1.9187149
• Log P: 1.958376
• 摩尔折射率: 99.9806 cm^3
• 极化性: 34.298794 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -0.1
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8