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

• ChemBase编号: 697223
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(nn(c1)CC=C)C)CNCCOc1cc(c(cc1)C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H25N3O/c1-5-9-21-13-17(16(4)20-21)12-19-8-10-22-18-7-6-14(2)15(3)11-18/h5-7,11,13,19H,1,8-10,12H2,2-4H3
• InChIKey: KPLWWEWGDHBIFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56817824
• LogD (pH = 7.4): 2.1678069
• Log P: 3.4929671
• 摩尔折射率: 102.5982 cm^3
• 极化性: 35.043503 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: 3.53
• LOG S: -3.39
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8