[(5-chloro-2-propoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 637803
• 分子式: C18H24ClN3O
• 平均质量: 333.85566
• 单一同位素质量: 333.16079008
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(ccc(c1)Cl)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CNCc1cn(nc1C)CC=C)Cl
• InChI: InChI=1S/C18H24ClN3O/c1-4-8-22-13-16(14(3)21-22)12-20-11-15-10-17(19)6-7-18(15)23-9-5-2/h4,6-7,10,13,20H,1,5,8-9,11-12H2,2-3H3
• InChIKey: AMHJMNIUQFTWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2-propoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(5-chloro-2-propoxyphenyl)methyl]({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(5-chloro-2-propoxybenzyl)methanamine

理论计算性质

JChem

• LogD (pH = 7.4): 3.271083
• Log P: 3.8722515
• 摩尔折射率: 107.1168 cm^3
• 极化性: 37.032738 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.548897

Provided by Chembridge

• Log P: 3.61
• LOG S: -3.71
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 1