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

• ChemBase编号: 553692
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: c1(c(nn(c1)CC=C)C)CNCCOc1c(Cl)cccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNCCOc1ccccc1Cl)C
• InChI: InChI=1S/C16H20ClN3O/c1-3-9-20-12-14(13(2)19-20)11-18-8-10-21-16-7-5-4-6-15(16)17/h3-7,12,18H,1,8-11H2,2H3
• InChIKey: VQWSIZQNKRQBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-chlorophenoxy)ethyl]({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(2-chlorophenoxy)ethyl]({[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-(2-chlorophenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17211926
• LogD (pH = 7.4): 1.7921942
• Log P: 3.070169
• 摩尔折射率: 97.3206 cm^3
• 极化性: 33.379784 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.16
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8